(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid

C19H22ClNO2 — CID 122044665

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-2-3-4-18(19(22)23)21-13-14-5-7-15(8-6-14)16-9-11-17(20)12-10-16/h5-12,18,21H,2-4,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyZGJADGPUCQAHFL-SFHVURJKSA-N
MW331.84 g/mol
LogP4.74
Rot. Bonds8

About (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid (PubChem CID 122044665) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
PubChem CID122044665
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-2-3-4-18(19(22)23)21-13-14-5-7-15(8-6-14)16-9-11-17(20)12-10-16/h5-12,18,21H,2-4,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyZGJADGPUCQAHFL-SFHVURJKSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid 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

2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82312954
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
2-[1-(4-chlorophenyl)ethylamino]hexanoic acid
CID 103244944
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid (CID 122044665) is (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid?
The InChIKey is ZGJADGPUCQAHFL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-2-3-4-18(19(22)23)21-13-14-5-7-15(8-6-14)16-9-11-17(20)12-10-16/h5-12,18,21H,2-4,13H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid has a molecular weight of 331.84 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 122044665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).