3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide

C14H18BrNO2 — CID 21427333

IUPAC3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide
SMILESCCCC(=O)c1cccc(C)c1NC(=O)CCBr
InChIInChI=1S/C14H18BrNO2/c1-3-5-12(17)11-7-4-6-10(2)14(11)16-13(18)8-9-15/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,18)
InChIKeyYTFIDKOETWYWIY-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.70
Rot. Bonds6

About 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide

3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide (PubChem CID 21427333) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide
PubChem CID21427333
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide
SMILESCCCC(=O)c1cccc(C)c1NC(=O)CCBr
InChIInChI=1S/C14H18BrNO2/c1-3-5-12(17)11-7-4-6-10(2)14(11)16-13(18)8-9-15/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,18)
InChIKeyYTFIDKOETWYWIY-UHFFFAOYSA-N
XLogP3.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-3-(propylamino)propanamide
CID 59981693
N'-(2,6-dimethylphenyl)-N-propylbutanediamide
CID 71979821
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
N-(2-ethyl-6-methylphenyl)tetradecanamide
CID 54789893
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide?
The IUPAC name of 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide (CID 21427333) is 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide.
What is the SMILES notation for 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide?
The canonical SMILES for 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide is CCCC(=O)c1cccc(C)c1NC(=O)CCBr.
What is the InChIKey of 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide?
The InChIKey is YTFIDKOETWYWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-5-12(17)11-7-4-6-10(2)14(11)16-13(18)8-9-15/h4,6-7H,3,5,8-9H2,1-2H3,(H,16,18).
What are the key properties of 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide?
3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide has a molecular weight of 312.21 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide is sourced from PubChem (CID 21427333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).