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

C12H17ClN2O — CID 170264446

IUPAC(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
SMILESCc1cc(NC(=O)[C@@H](C)CCN)ccc1Cl
InChIInChI=1S/C12H17ClN2O/c1-8(5-6-14)12(16)15-10-3-4-11(13)9(2)7-10/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyZUVGCHBKPDBRQO-QMMMGPOBSA-N
MW240.73 g/mol
LogP2.57
Rot. Bonds4

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

(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide (PubChem CID 170264446) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
PubChem CID170264446
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
SMILESCc1cc(NC(=O)[C@@H](C)CCN)ccc1Cl
InChIInChI=1S/C12H17ClN2O/c1-8(5-6-14)12(16)15-10-3-4-11(13)9(2)7-10/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyZUVGCHBKPDBRQO-QMMMGPOBSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
N-(4-acetamidophenyl)-4-amino-2-methylbutanamide
CID 80542104
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzamide
CID 104684164
N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide?
The IUPAC name of (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide (CID 170264446) is (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide.
What is the SMILES notation for (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide?
The canonical SMILES for (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide is Cc1cc(NC(=O)[C@@H](C)CCN)ccc1Cl.
What is the InChIKey of (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide?
The InChIKey is ZUVGCHBKPDBRQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(5-6-14)12(16)15-10-3-4-11(13)9(2)7-10/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide?
(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide has a molecular weight of 240.73 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide is sourced from PubChem (CID 170264446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).