2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide

C12H15BrClNO — CID 62855920

IUPAC2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15BrClNO/c1-3-11(13)12(16)15(2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3
InChIKeyUVQAFPGSQWNKPI-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide

2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide (PubChem CID 62855920) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
PubChem CID62855920
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15BrClNO/c1-3-11(13)12(16)15(2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3
InChIKeyUVQAFPGSQWNKPI-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide 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-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 62855223
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
N-[(3-chlorophenyl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62853098
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
2-(azetidin-3-yl)-N-[(3-chlorophenyl)methyl]-N-methylpropanamide
CID 116676134
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
N-[(3-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 61417366
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
N-[(3-chlorophenyl)methyl]-2-imidazol-1-yl-N-methylpropanamide
CID 42961250
N-[(2S)-1-[(3-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 24545173

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide (CID 62855920) is 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide is CCC(Br)C(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The InChIKey is UVQAFPGSQWNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-3-11(13)12(16)15(2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide has a molecular weight of 304.62 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 62855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).