(2S)-2-[benzyl(methyl)amino]hexanoic acid

C14H21NO2 — CID 165358312

IUPAC(2S)-2-[benzyl(methyl)amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-4-10-13(14(16)17)15(2)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCZELECFYIZPURJ-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.76
Rot. Bonds7

About (2S)-2-[benzyl(methyl)amino]hexanoic acid

(2S)-2-[benzyl(methyl)amino]hexanoic acid (PubChem CID 165358312) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-[benzyl(methyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl(methyl)amino]hexanoic acid
PubChem CID165358312
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-[benzyl(methyl)amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-4-10-13(14(16)17)15(2)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCZELECFYIZPURJ-ZDUSSCGKSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
N-benzyl-N-methylheptan-2-amine
CID 101048002
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
2-(3-phenylprop-1-en-2-yl)hexanoic acid
CID 134980691
(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
CID 175760029
N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride
CID 175021170
N-benzyl-N-methylpentanamide
CID 4629611
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(methyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[benzyl(methyl)amino]hexanoic acid (CID 165358312) is (2S)-2-[benzyl(methyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[benzyl(methyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[benzyl(methyl)amino]hexanoic acid is CCCC[C@@H](C(=O)O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl(methyl)amino]hexanoic acid?
The InChIKey is CZELECFYIZPURJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-10-13(14(16)17)15(2)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[benzyl(methyl)amino]hexanoic acid?
(2S)-2-[benzyl(methyl)amino]hexanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(methyl)amino]hexanoic acid is sourced from PubChem (CID 165358312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).