3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide

C13H18BrClN2O — CID 104723649

IUPAC3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
SMILESCc1cc(Br)c(NC(=O)CC(N)C(C)C)cc1Cl
InChIInChI=1S/C13H18BrClN2O/c1-7(2)11(16)6-13(18)17-12-5-10(15)8(3)4-9(12)14/h4-5,7,11H,6,16H2,1-3H3,(H,17,18)
InChIKeyJAECKWYIUFREKC-UHFFFAOYSA-N
MW333.66 g/mol
LogP3.72
Rot. Bonds4

About 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide

3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide (PubChem CID 104723649) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide.

Molecular Properties

Compound Name3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
PubChem CID104723649
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
SMILESCc1cc(Br)c(NC(=O)CC(N)C(C)C)cc1Cl
InChIInChI=1S/C13H18BrClN2O/c1-7(2)11(16)6-13(18)17-12-5-10(15)8(3)4-9(12)14/h4-5,7,11H,6,16H2,1-3H3,(H,17,18)
InChIKeyJAECKWYIUFREKC-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104903984
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
CID 113445501
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104723917
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide?
The IUPAC name of 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide (CID 104723649) is 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide.
What is the SMILES notation for 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide?
The canonical SMILES for 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide is Cc1cc(Br)c(NC(=O)CC(N)C(C)C)cc1Cl.
What is the InChIKey of 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide?
The InChIKey is JAECKWYIUFREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-7(2)11(16)6-13(18)17-12-5-10(15)8(3)4-9(12)14/h4-5,7,11H,6,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide?
3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide has a molecular weight of 333.66 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide is sourced from PubChem (CID 104723649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).