3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide

C13H17BrClNO — CID 114303771

IUPAC3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
SMILESCCC(C)(CCl)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-4-13(3,8-15)16-12(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyCTUYRFOUMBMLRF-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.89
Rot. Bonds4

About 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide

3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide (PubChem CID 114303771) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
PubChem CID114303771
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide
SMILESCCC(C)(CCl)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-4-13(3,8-15)16-12(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyCTUYRFOUMBMLRF-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide 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

3-chloro-N-(1-chloro-2-methylbutan-2-yl)-4-iodobenzamide
CID 103212403
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-3-methylbenzamide
CID 114153164
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-4-chlorobenzamide
CID 106169560
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
CID 71865591
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
4,5-dibromo-N-(1-chloro-2-methylbutan-2-yl)thiophene-2-carboxamide
CID 114303626
N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 114303886
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
CID 114295158

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide (CID 114303771) is 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide is CCC(C)(CCl)NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide?
The InChIKey is CTUYRFOUMBMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-4-13(3,8-15)16-12(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide?
3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-2-methylbutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 114303771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).