2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide

C13H18BrNO — CID 62855223

IUPAC2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C13H18BrNO/c1-4-12(14)13(16)15(3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3
InChIKeyTZSAIRLOIDNOQC-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.13
Rot. Bonds4

About 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide

2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 62855223) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
PubChem CID62855223
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C13H18BrNO/c1-4-12(14)13(16)15(3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3
InChIKeyTZSAIRLOIDNOQC-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide 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-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 62855920
2-(hydroxymethyl)-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 115186654
3-amino-2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 115180689
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186248
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 79202080
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62855844
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide;hydrochloride
CID 119717227
2-(butan-2-ylamino)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54870401
(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide (CID 62855223) is 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide is CCC(Br)C(=O)N(C)Cc1cccc(C)c1.
What is the InChIKey of 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is TZSAIRLOIDNOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-12(14)13(16)15(3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide?
2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 284.20 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 62855223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).