2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide

C15H13Br2NO — CID 114024071

IUPAC2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(CBr)c2)c1Br
InChIInChI=1S/C15H13Br2NO/c1-10-4-2-7-13(14(10)17)15(19)18-12-6-3-5-11(8-12)9-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyZPTDFAMQAMEGSY-UHFFFAOYSA-N
MW383.08 g/mol
LogP4.90
Rot. Bonds3

About 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide

2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide (PubChem CID 114024071) has the molecular formula C15H13Br2NO and a molecular weight of 383.08 g/mol. Its IUPAC name is 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
PubChem CID114024071
Molecular FormulaC15H13Br2NO
Molecular Weight383.08 g/mol
Exact Mass380.94
IUPAC Name2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(CBr)c2)c1Br
InChIInChI=1S/C15H13Br2NO/c1-10-4-2-7-13(14(10)17)15(19)18-12-6-3-5-11(8-12)9-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyZPTDFAMQAMEGSY-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.08
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[3-(bromomethyl)phenyl]-3-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

2-bromo-N-[3-(ethylaminomethyl)phenyl]-3-methylbenzamide
CID 107983060
2-bromo-3-methyl-N-pyridin-4-ylbenzamide
CID 103852962
2-bromo-N-[4-(2-chloroethyl)phenyl]-3-methylbenzamide
CID 107983954
4-bromo-N-[3-(bromomethyl)phenyl]-2-chlorobenzamide
CID 114307309
N-(3-ethylphenyl)-2-fluoro-3-methylbenzamide
CID 80718870
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198
N-[3-(chloromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 113270960
2-bromo-N-(3,5-dichloro-4-fluorophenyl)-3-methylbenzamide
CID 107982641
N-[3-(bromomethyl)phenyl]quinoline-8-carboxamide
CID 114307205
N-[3-(bromomethyl)phenyl]-5-fluoro-2-hydroxybenzamide
CID 115299606
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114307285
2-bromo-N-(3-fluoro-4-methoxyphenyl)-3-methylbenzamide
CID 103853347

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide (CID 114024071) is 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(CBr)c2)c1Br.
What is the InChIKey of 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide?
The InChIKey is ZPTDFAMQAMEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO/c1-10-4-2-7-13(14(10)17)15(19)18-12-6-3-5-11(8-12)9-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide?
2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide has a molecular weight of 383.08 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 114024071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).