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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:39 UTC
Update Date2023-02-21 17:26:54 UTC
HMDB IDHMDB0039228
Secondary Accession Numbers
  • HMDB39228
Metabolite Identification
Common Name(3-Aminopropoxy)guanidine
Description(3-Aminopropoxy)guanidine belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5 (3-Aminopropoxy)guanidine has been detected, but not quantified in, pulses. This could make (3-aminopropoxy)guanidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3-Aminopropoxy)guanidine.
Structure
Data?1677000414
Synonyms
ValueSource
g-GuanidinooxypropylamineHMDB
GuanidinooxypropylamineHMDB
Chemical FormulaC4H12N4O
Average Molecular Weight132.1643
Monoisotopic Molecular Weight132.101111026
IUPAC Name1-(3-aminopropoxy)guanidine
Traditional Name1-(3-aminopropoxy)guanidine
CAS Registry Number97091-01-5
SMILES
NCCCONC(N)=N
InChI Identifier
InChI=1S/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8)
InChI KeyJGMONYLSKFKAJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP-1.5ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.57ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.31531661259
DarkChem[M-H]-123.16931661259
DeepCCS[M+H]+132.60930932474
DeepCCS[M-H]-130.61530932474
DeepCCS[M-2H]-166.19630932474
DeepCCS[M+Na]+140.83630932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3-Aminopropoxy)guanidineNCCCONC(N)=N2386.5Standard polar33892256
(3-Aminopropoxy)guanidineNCCCONC(N)=N1492.8Standard non polar33892256
(3-Aminopropoxy)guanidineNCCCONC(N)=N1600.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3-Aminopropoxy)guanidine,1TMS,isomer #1C[Si](C)(C)NCCCONC(=N)N1773.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #1C[Si](C)(C)NCCCONC(=N)N1475.3Standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #2C[Si](C)(C)NC(=N)NOCCCN1805.7Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #2C[Si](C)(C)NC(=N)NOCCCN1494.4Standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #3C[Si](C)(C)N(OCCCN)C(=N)N1719.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #3C[Si](C)(C)N(OCCCN)C(=N)N1465.4Standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #4C[Si](C)(C)N=C(N)NOCCCN1691.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TMS,isomer #4C[Si](C)(C)N=C(N)NOCCCN1433.7Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #1C[Si](C)(C)NCCCONC(=N)N[Si](C)(C)C1938.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #1C[Si](C)(C)NCCCONC(=N)N[Si](C)(C)C1647.9Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #2C[Si](C)(C)N(CCCONC(=N)N)[Si](C)(C)C1967.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #2C[Si](C)(C)N(CCCONC(=N)N)[Si](C)(C)C1662.3Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #3C[Si](C)(C)NCCCON(C(=N)N)[Si](C)(C)C1854.1Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #3C[Si](C)(C)NCCCON(C(=N)N)[Si](C)(C)C1658.5Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #4C[Si](C)(C)N=C(N)NOCCCN[Si](C)(C)C1807.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #4C[Si](C)(C)N=C(N)NOCCCN[Si](C)(C)C1587.1Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #5C[Si](C)(C)N(C(=N)NOCCCN)[Si](C)(C)C1850.0Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #5C[Si](C)(C)N(C(=N)NOCCCN)[Si](C)(C)C1716.7Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #6C[Si](C)(C)N=C(NOCCCN)N[Si](C)(C)C1786.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #6C[Si](C)(C)N=C(NOCCCN)N[Si](C)(C)C1546.3Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #7C[Si](C)(C)NC(=N)N(OCCCN)[Si](C)(C)C1805.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #7C[Si](C)(C)NC(=N)N(OCCCN)[Si](C)(C)C1657.6Standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #8C[Si](C)(C)N=C(N)N(OCCCN)[Si](C)(C)C1726.1Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TMS,isomer #8C[Si](C)(C)N=C(N)N(OCCCN)[Si](C)(C)C1581.0Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #1C[Si](C)(C)NC(=N)NOCCCN([Si](C)(C)C)[Si](C)(C)C2120.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #1C[Si](C)(C)NC(=N)NOCCCN([Si](C)(C)C)[Si](C)(C)C1760.4Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #10C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN)[Si](C)(C)C1771.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #10C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN)[Si](C)(C)C1659.7Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #2C[Si](C)(C)NCCCON(C(=N)N[Si](C)(C)C)[Si](C)(C)C1925.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #2C[Si](C)(C)NCCCON(C(=N)N[Si](C)(C)C)[Si](C)(C)C1801.0Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #3C[Si](C)(C)N=C(NOCCCN[Si](C)(C)C)N[Si](C)(C)C1901.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #3C[Si](C)(C)N=C(NOCCCN[Si](C)(C)C)N[Si](C)(C)C1595.7Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #4C[Si](C)(C)NCCCONC(=N)N([Si](C)(C)C)[Si](C)(C)C1949.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #4C[Si](C)(C)NCCCONC(=N)N([Si](C)(C)C)[Si](C)(C)C1839.6Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #5C[Si](C)(C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N1995.6Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #5C[Si](C)(C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N1814.9Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #6C[Si](C)(C)N=C(N)NOCCCN([Si](C)(C)C)[Si](C)(C)C1969.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #6C[Si](C)(C)N=C(N)NOCCCN([Si](C)(C)C)[Si](C)(C)C1704.9Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #7C[Si](C)(C)N=C(N)N(OCCCN[Si](C)(C)C)[Si](C)(C)C1820.0Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #7C[Si](C)(C)N=C(N)N(OCCCN[Si](C)(C)C)[Si](C)(C)C1682.0Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #8C[Si](C)(C)N=C(NOCCCN)N([Si](C)(C)C)[Si](C)(C)C1824.1Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #8C[Si](C)(C)N=C(NOCCCN)N([Si](C)(C)C)[Si](C)(C)C1716.8Standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #9C[Si](C)(C)N(OCCCN)C(=N)N([Si](C)(C)C)[Si](C)(C)C1802.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TMS,isomer #9C[Si](C)(C)N(OCCCN)C(=N)N([Si](C)(C)C)[Si](C)(C)C1874.9Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #1C[Si](C)(C)N(CCCONC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2150.6Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #1C[Si](C)(C)N(CCCONC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1948.6Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #2C[Si](C)(C)N=C(NOCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2041.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #2C[Si](C)(C)N=C(NOCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1682.8Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #3C[Si](C)(C)NC(=N)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2085.0Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #3C[Si](C)(C)NC(=N)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1918.8Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN[Si](C)(C)C)[Si](C)(C)C1871.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN[Si](C)(C)C)[Si](C)(C)C1725.4Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #5C[Si](C)(C)NCCCON(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1914.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #5C[Si](C)(C)NCCCON(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1985.2Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #6C[Si](C)(C)N=C(NOCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1884.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #6C[Si](C)(C)N=C(NOCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1781.1Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #7C[Si](C)(C)N=C(N)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1974.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #7C[Si](C)(C)N=C(N)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1779.8Standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #8C[Si](C)(C)N=C(N(OCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1835.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TMS,isomer #8C[Si](C)(C)N=C(N(OCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1861.6Standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #1C[Si](C)(C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2130.0Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #1C[Si](C)(C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C2100.0Standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #2C[Si](C)(C)N=C(NOCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2120.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #2C[Si](C)(C)N=C(NOCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1859.0Standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2070.6Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1819.6Standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #4C[Si](C)(C)N=C(N(OCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1906.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TMS,isomer #4C[Si](C)(C)N=C(N(OCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1957.0Standard non polar33892256
(3-Aminopropoxy)guanidine,6TMS,isomer #1C[Si](C)(C)N=C(N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.7Semi standard non polar33892256
(3-Aminopropoxy)guanidine,6TMS,isomer #1C[Si](C)(C)N=C(N(OCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2032.2Standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCONC(=N)N1981.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCONC(=N)N1710.4Standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NOCCCN2017.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)NOCCCN1699.4Standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(OCCCN)C(=N)N1888.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(OCCCN)C(=N)N1663.9Standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NOCCCN1902.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NOCCCN1644.8Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCONC(=N)N[Si](C)(C)C(C)(C)C2420.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCONC(=N)N[Si](C)(C)C(C)(C)C2010.1Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCONC(=N)N)[Si](C)(C)C(C)(C)C2336.7Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCONC(=N)N)[Si](C)(C)C(C)(C)C2026.1Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCON(C(=N)N)[Si](C)(C)C(C)(C)C2285.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCON(C(=N)N)[Si](C)(C)C(C)(C)C2050.2Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NOCCCN[Si](C)(C)C(C)(C)C2280.1Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)NOCCCN[Si](C)(C)C(C)(C)C1937.6Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)NOCCCN)[Si](C)(C)C(C)(C)C2226.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)NOCCCN)[Si](C)(C)C(C)(C)C2073.3Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NOCCCN)N[Si](C)(C)C(C)(C)C2238.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NOCCCN)N[Si](C)(C)C(C)(C)C1867.5Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)N(OCCCN)[Si](C)(C)C(C)(C)C2218.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=N)N(OCCCN)[Si](C)(C)C(C)(C)C2031.8Standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN)[Si](C)(C)C(C)(C)C2152.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN)[Si](C)(C)C(C)(C)C1939.7Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2712.1Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2288.4Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN)[Si](C)(C)C(C)(C)C2396.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN)[Si](C)(C)C(C)(C)C2115.3Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCON(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2579.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCON(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.3Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NOCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2558.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NOCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2044.5Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCONC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCONC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2366.2Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N2613.0Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N2344.6Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2579.6Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(N)NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2210.0Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2467.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2159.1Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(NOCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(NOCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2186.4Standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(OCCCN)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2436.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(OCCCN)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2386.0Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCONC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2926.9Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCONC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2622.1Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2884.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2355.8Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2568.3Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2690.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2327.1Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCON(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2773.8Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCON(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2654.6Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NOCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2748.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(NOCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2394.8Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2814.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(N)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2459.1Standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N(OCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2659.3Semi standard non polar33892256
(3-Aminopropoxy)guanidine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C(N(OCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2481.2Standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3107.2Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2882.2Standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NOCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2706.5Standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3076.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.4Standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2971.4Semi standard non polar33892256
(3-Aminopropoxy)guanidine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N(OCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2729.7Standard non polar33892256
(3-Aminopropoxy)guanidine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3327.5Semi standard non polar33892256
(3-Aminopropoxy)guanidine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(OCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3021.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-Aminopropoxy)guanidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9000000000-beb3ed3382c4fb6e3a3e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Aminopropoxy)guanidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 10V, Positive-QTOFsplash10-0apl-9700000000-acd93a45b4db2a5a39cc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 20V, Positive-QTOFsplash10-0a4l-9100000000-42630d9ad8c96d6438392015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 40V, Positive-QTOFsplash10-0006-9000000000-75d0428df48af006a1a22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 10V, Negative-QTOFsplash10-001r-9500000000-f6aa7b027a1fcc1e3fa52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 20V, Negative-QTOFsplash10-0a4i-9000000000-b4423f029e42ad0e8f2d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 40V, Negative-QTOFsplash10-0006-9000000000-b91504b0a5a6ab0122d52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 10V, Positive-QTOFsplash10-001i-1900000000-2af1f0cde86d66b9d7d12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 20V, Positive-QTOFsplash10-0adl-9000000000-17e9188ed13cbf2924792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 40V, Positive-QTOFsplash10-052f-9000000000-bad65105eee5eb27af692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 10V, Negative-QTOFsplash10-001i-5900000000-89ddb9c8584316de71be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 20V, Negative-QTOFsplash10-0006-9300000000-65fd0b1433ca14d6e9ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Aminopropoxy)guanidine 40V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018761
KNApSAcK IDC00054542
Chemspider ID112164
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126170
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .