methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate

C16H25NO2 — CID 103980274

IUPACmethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
SMILESCCCCC(N[C@@H](C)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-6-10-15(16(18)19-4)17-13(3)14-9-7-8-12(2)11-14/h7-9,11,13,15,17H,5-6,10H2,1-4H3/t13-,15?/m0/s1
InChIKeyGIHKMSZGCIQQQP-CFMCSPIPSA-N
MW263.38 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate

methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate (PubChem CID 103980274) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
PubChem CID103980274
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
SMILESCCCCC(N[C@@H](C)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-6-10-15(16(18)19-4)17-13(3)14-9-7-8-12(2)11-14/h7-9,11,13,15,17H,5-6,10H2,1-4H3/t13-,15?/m0/s1
InChIKeyGIHKMSZGCIQQQP-CFMCSPIPSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]hexanoate
CID 103258897
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
CID 81361574
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]hexanoate
CID 113341980
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
5-amino-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]pentanamide
CID 113441068
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate?
The IUPAC name of methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate (CID 103980274) is methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate is CCCCC(N[C@@H](C)c1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate?
The InChIKey is GIHKMSZGCIQQQP-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-10-15(16(18)19-4)17-13(3)14-9-7-8-12(2)11-14/h7-9,11,13,15,17H,5-6,10H2,1-4H3/t13-,15?/m0/s1.
What are the key properties of methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate?
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate has a molecular weight of 263.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate is sourced from PubChem (CID 103980274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).