[(2-bromophenyl)methyl]dimethylamine

• ChemBase ID: 87926
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: N(Cc1c(cccc1)Br)(C)C
• Canonical SMILES: CN(Cc1ccccc1Br)C
• InChI: InChI=1S/C9H12BrN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3
• InChIKey: ZPZPSZZVDFMNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl]dimethylamine
• IUPAC Traditional name: [(2-bromophenyl)methyl]dimethylamine
• Synonyms: (2-Bromophenyl)-N,N-dimethylmethylamine; 2-Bromo-N,N-dimethylbenzylamine; 2-(N,N-DIMETHYLAMINOMETHYL)-BROMOBENZENE

Database IDs

• CAS Number: 1976-04-1; 1976/4/1
• MDL Number: MFCD00010352
• PubChem SID: 162074966
• PubChem CID: 74792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9717511
• LogD (pH = 7.4): 2.4670546
• Log P: 2.6833951
• Molar Refractivity: 52.2235 cm^3
• Polarizability: 20.078568 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%