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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:27:03 UTC

Update Date

2023-02-21 17:31:04 UTC

HMDB ID

HMDB0062672

Secondary Accession Numbers

HMDB62672

Metabolite Identification

Common Name

2-isopropylaminoethylamine

Description

2-isopropylaminoethylamine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 2-isopropylaminoethylamine is a very strong basic compound (based on its pKa). A primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Isopropylethylenediamine	ChEBI

Chemical Formula

C₅H₁₄N₂

Average Molecular Weight

102.181

Monoisotopic Molecular Weight

102.115698459

IUPAC Name

(2-aminoethyl)(propan-2-yl)amine

Traditional Name

(2-aminoethyl)(isopropyl)amine

CAS Registry Number

19522-67-9

SMILES

CC(C)NCCN

InChI Identifier

InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3

InChI Key

KDRUIMNNZBMLJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:84288 )
secondary aliphatic amine (CHEBI:84288 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062672)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	392 g/l	ALOGPS
LogP	-0.36	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.36	ALOGPS
logP	-0.22	ChemAxon
logS	0.58	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.81 m³·mol⁻¹	ChemAxon
Polarizability	12.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.924	31661259
DarkChem	[M-H]-	115.638	31661259
DeepCCS	[M+H]+	125.203	30932474
DeepCCS	[M-H]-	122.836	30932474
DeepCCS	[M-2H]-	158.802	30932474
DeepCCS	[M+Na]+	133.68	30932474
AllCCS	[M+H]+	126.2	32859911
AllCCS	[M+H-H2O]+	122.0	32859911
AllCCS	[M+NH4]+	130.2	32859911
AllCCS	[M+Na]+	131.3	32859911
AllCCS	[M-H]-	129.0	32859911
AllCCS	[M+Na-2H]-	133.1	32859911
AllCCS	[M+HCOO]-	137.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-isopropylaminoethylamine	CC(C)NCCN	1345.8	Standard polar	33892256
2-isopropylaminoethylamine	CC(C)NCCN	824.3	Standard non polar	33892256
2-isopropylaminoethylamine	CC(C)NCCN	830.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-isopropylaminoethylamine,1TMS,isomer #1	CC(C)NCCN[Si](C)(C)C	1101.4	Semi standard non polar	33892256
2-isopropylaminoethylamine,1TMS,isomer #1	CC(C)NCCN[Si](C)(C)C	1060.3	Standard non polar	33892256
2-isopropylaminoethylamine,1TMS,isomer #1	CC(C)NCCN[Si](C)(C)C	1310.9	Standard polar	33892256
2-isopropylaminoethylamine,1TMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C	1116.1	Semi standard non polar	33892256
2-isopropylaminoethylamine,1TMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C	1180.1	Standard non polar	33892256
2-isopropylaminoethylamine,1TMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C	1533.4	Standard polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #1	CC(C)N(CCN[Si](C)(C)C)[Si](C)(C)C	1273.6	Semi standard non polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #1	CC(C)N(CCN[Si](C)(C)C)[Si](C)(C)C	1346.4	Standard non polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #1	CC(C)N(CCN[Si](C)(C)C)[Si](C)(C)C	1302.6	Standard polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #2	CC(C)NCCN([Si](C)(C)C)[Si](C)(C)C	1298.8	Semi standard non polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #2	CC(C)NCCN([Si](C)(C)C)[Si](C)(C)C	1359.9	Standard non polar	33892256
2-isopropylaminoethylamine,2TMS,isomer #2	CC(C)NCCN([Si](C)(C)C)[Si](C)(C)C	1335.4	Standard polar	33892256
2-isopropylaminoethylamine,3TMS,isomer #1	CC(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1521.2	Semi standard non polar	33892256
2-isopropylaminoethylamine,3TMS,isomer #1	CC(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1573.3	Standard non polar	33892256
2-isopropylaminoethylamine,3TMS,isomer #1	CC(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1339.9	Standard polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #1	CC(C)NCCN[Si](C)(C)C(C)(C)C	1306.4	Semi standard non polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #1	CC(C)NCCN[Si](C)(C)C(C)(C)C	1260.5	Standard non polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #1	CC(C)NCCN[Si](C)(C)C(C)(C)C	1446.9	Standard polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C(C)(C)C	1328.8	Semi standard non polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C(C)(C)C	1342.6	Standard non polar	33892256
2-isopropylaminoethylamine,1TBDMS,isomer #2	CC(C)N(CCN)[Si](C)(C)C(C)(C)C	1614.3	Standard polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #1	CC(C)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1715.0	Semi standard non polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #1	CC(C)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1724.1	Standard non polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #1	CC(C)N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1583.4	Standard polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #2	CC(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1698.8	Semi standard non polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #2	CC(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1723.6	Standard non polar	33892256
2-isopropylaminoethylamine,2TBDMS,isomer #2	CC(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1570.2	Standard polar	33892256
2-isopropylaminoethylamine,3TBDMS,isomer #1	CC(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2101.1	Semi standard non polar	33892256
2-isopropylaminoethylamine,3TBDMS,isomer #1	CC(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2153.0	Standard non polar	33892256
2-isopropylaminoethylamine,3TBDMS,isomer #1	CC(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1723.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-isopropylaminoethylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-a98df1ddebbf77bdb61f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-isopropylaminoethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-isopropylaminoethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 10V, Positive-QTOF	splash10-0udi-8900000000-569328474188d86a6ac4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 20V, Positive-QTOF	splash10-0006-9000000000-ebdcc1ffd9a341dc8d6b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 40V, Positive-QTOF	splash10-0006-9000000000-0a6b9ce35dc46a1dc48a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 10V, Negative-QTOF	splash10-0udi-2900000000-0843eabfa99e61b7d8cf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 20V, Negative-QTOF	splash10-0zfr-7900000000-b3ca2ac0fb93668d65e8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 40V, Negative-QTOF	splash10-0a4i-9000000000-d4ac7eee8f58f92da162	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 10V, Negative-QTOF	splash10-0udi-0900000000-cb1f89e0456bf50d18a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 20V, Negative-QTOF	splash10-0udi-6900000000-dd81d4d6acd0e51deca4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 40V, Negative-QTOF	splash10-0a4l-9000000000-1672cc803b902373a47a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 10V, Positive-QTOF	splash10-000l-9000000000-56d58eb0a171356e20b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 20V, Positive-QTOF	splash10-0006-9000000000-402b043d68e5d1f5478f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-isopropylaminoethylamine 40V, Positive-QTOF	splash10-0006-9000000000-27cc902442cde470deb5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84288

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-isopropylaminoethylamine (HMDB0062672)

MOL for HMDB0062672 (2-isopropylaminoethylamine)

3D MOL for HMDB0062672 (2-isopropylaminoethylamine)

3D SDF for HMDB0062672 (2-isopropylaminoethylamine)

3D-SDF for HMDB0062672 (2-isopropylaminoethylamine)

PDB for HMDB0062672 (2-isopropylaminoethylamine)

3D PDB for HMDB0062672 (2-isopropylaminoethylamine)

SMILES for HMDB0062672 (2-isopropylaminoethylamine)

INCHI for HMDB0062672 (2-isopropylaminoethylamine)

Structure for HMDB0062672 (2-isopropylaminoethylamine)

3D Structure for HMDB0062672 (2-isopropylaminoethylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra