Hmdb loader

Showing metabocard for 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine (HMDB0247651)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:41:08 UTC
Update Date2021-09-26 22:57:27 UTC
HMDB IDHMDB0247651
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine
Description1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine, also known as 3-chlorocarpipramine, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[1-(2-methoxyethyl)piperidin-3-yl]-n-methylmethanamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)


  Mrv1652309112102412D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

HMDB0247651
     RDKit          3D
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.9653    0.3456    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    0.4061    0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.3974   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.4815    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.6507    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.3477    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.3758   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.0278   -0.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.2417   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.1082   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.6631   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.4051    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.7547   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.5550   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.1518    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.6237    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.4790    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -0.5707   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.2052   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.4106    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.3622    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4375    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.6803    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.3568    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.8067   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -2.0883   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.3390   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.2179   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.1590   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.0646   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    0.6151   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    1.0268    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.6685    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.6654   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    1.8302   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)


  Mrv1652309112102412D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247651

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC1CCCN(CCOC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O/c1-11-8-10-4-3-5-12(9-10)6-7-13-2/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
PJCPPFOHZHGUJK-UHFFFAOYSA-N

> <FORMULA>
C10H22N2O

> <MOLECULAR_WEIGHT>
186.299

> <EXACT_MASS>
186.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.097231018511735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amine

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.28910962266666695

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.342897547681401

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
55.90720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

HMDB0247651
     RDKit          3D
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.9653    0.3456    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    0.4061    0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.3974   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    0.4815    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -0.6507    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.3477    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.3758   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.0278   -0.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.2417   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.1082   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.6631   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.4051    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.7547   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.5550   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.1518    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -0.6237    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.4790    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -0.5707   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    1.2052   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.4106    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.3622    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.4375    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.6803    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.3568    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.8067   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -2.0883   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.3390   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.2179   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.1590   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.0646   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    0.6151   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    1.0268    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.6685    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.6654   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    1.8302   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

COMPND    HMDB0247651
HETATM    1  C1  UNL     1      -4.965   0.346   0.155  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.706   0.406   0.908  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.643   0.397  -0.064  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.262   0.482   0.554  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.010  -0.651   1.454  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.315  -1.348   1.296  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.657  -1.376  -0.192  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.894  -0.028  -0.552  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.774   0.242  -1.617  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.189  -0.108  -1.210  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.554   0.663  -0.102  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.845   0.405   0.317  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.281   0.755  -0.515  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.787   0.555  -0.914  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.667   1.152   0.509  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.475  -0.624   0.306  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.664  -0.479   1.494  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.685  -0.571  -0.619  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.757   1.205  -0.805  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.317   1.411   1.206  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.053  -0.362   2.550  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.791  -1.437   1.364  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.080  -0.680   1.776  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.302  -2.357   1.724  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.255  -1.807  -0.698  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.462  -2.088  -0.426  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.782   1.339  -1.803  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.496  -0.218  -2.585  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.207  -1.159  -0.873  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.890   0.065  -2.024  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.608   0.615  -0.459  1.00  0.00           H  
HETATM   32  H19 UNL     1       5.039   1.027   1.214  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.914  -0.668   0.661  1.00  0.00           H  
HETATM   34  H21 UNL     1      -0.761   0.665  -1.536  1.00  0.00           H  
HETATM   35  H22 UNL     1       0.070   1.830  -0.493  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   13   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   13
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12
CONECT   12   31   32   33
CONECT   13   34   35
END
Download

SMILES for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

CNCC1CCCN(CCOC)C1
Download

INCHI for HMDB0247651 (1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine)

InChI=1S/C10H22N2O/c1-11-8-10-4-3-5-12(9-10)6-7-13-2/h10-11H,3-9H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-ChlorocarpipramineHMDB
3-Chlorocarpipramine dihydrochlorideHMDB
3-Chlorocarpipramine dihydrochloride monohydrateHMDB
ClocapramineHMDB
Chemical FormulaC10H22N2O
Average Molecular Weight186.299
Monoisotopic Molecular Weight186.173213336
IUPAC Name{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amine
Traditional Name{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amine
CAS Registry NumberNot Available
SMILES
CNCC1CCCN(CCOC)C1
InChI Identifier
InChI=1S/C10H22N2O/c1-11-8-10-4-3-5-12(9-10)6-7-13-2/h10-11H,3-9H2,1-2H3
InChI KeyPJCPPFOHZHGUJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP0.65ALOGPS
logP0.29ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.5 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.91 m³·mol⁻¹ChemAxon
Polarizability23.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.52230932474
DeepCCS[M-H]-143.16530932474
DeepCCS[M-2H]-180.32930932474
DeepCCS[M+Na]+155.77530932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-149.532859911
AllCCS[M+HCOO]-151.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamineCNCC1CCCN(CCOC)C11991.9Standard polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamineCNCC1CCCN(CCOC)C11363.7Standard non polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamineCNCC1CCCN(CCOC)C11388.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C)C11571.8Semi standard non polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C)C11599.4Standard non polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C)C12108.4Standard polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TBDMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C(C)(C)C)C11803.2Semi standard non polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TBDMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C(C)(C)C)C11837.5Standard non polar33892256
1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine,1TBDMS,isomer #1COCCN1CCCC(CN(C)[Si](C)(C)C(C)(C)C)C12236.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9700000000-c87dd7b38502007121a92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 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 - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 10V, Positive-QTOFsplash10-000i-0900000000-b81b79cad6d93d0c333a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 20V, Positive-QTOFsplash10-000i-1900000000-8d1bdb8975f4c85f5ba72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 40V, Positive-QTOFsplash10-05ce-9300000000-e44e094db4589d0554622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 10V, Negative-QTOFsplash10-000i-0900000000-3124001d31b9c922bbce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 20V, Negative-QTOFsplash10-000i-0900000000-fc9c05794c2647ed6d172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[1-(2-Methoxyethyl)piperidin-3-YL]-N-methylmethanamine 40V, Negative-QTOFsplash10-01t9-3900000000-081173fdcab04206cc112021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21612674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43811472
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]