(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide

C13H19ClN2O — CID 113304721

IUPAC(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-4-5-12(15)13(17)16-10-7-6-9(2)11(14)8-10/h6-8,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyQCWDTHMCELUFDD-LBPRGKRZSA-N
MW254.76 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide

(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide (PubChem CID 113304721) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
PubChem CID113304721
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-4-5-12(15)13(17)16-10-7-6-9(2)11(14)8-10/h6-8,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyQCWDTHMCELUFDD-LBPRGKRZSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(3-iodo-4-methylphenyl)hexanamide
CID 60853696
(2S)-2-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 103830895
(2S)-2-amino-N-(3-chloro-4-propoxyphenyl)hexanamide
CID 103831329
5-(2-aminohexanoylamino)-2-chloro-N-methylbenzamide
CID 60928001
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]hexanamide
CID 103830934
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
CID 43650208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide (CID 113304721) is (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide is CCCC[C@H](N)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide?
The InChIKey is QCWDTHMCELUFDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-4-5-12(15)13(17)16-10-7-6-9(2)11(14)8-10/h6-8,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide?
(2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide has a molecular weight of 254.76 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-4-methylphenyl)hexanamide is sourced from PubChem (CID 113304721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).