[2-(4-bromophenyl)ethyl](methyl)amine

• ChemBase ID: 271433
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(Br)ccc(cc1)CCNC
• Canonical SMILES: CNCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3
• InChIKey: CJLDHHONSQXJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-bromophenyl)ethyl](methyl)amine
• Synonyms: [2-(4-bromophenyl)ethyl](methyl)amine; 2-(4-Bromophenyl)-N-methylethanamine; [2-(4-BROMO-PHENYL)-ETHYL]-METHYL-AMINE

Database IDs

• CAS Number: 725683-06-7
• MDL Number: MFCD06738718
• PubChem SID: 164327343
• PubChem CID: 18367556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.63408023
• LogD (pH = 7.4): 0.0033088617
• Log P: 2.5890086
• Molar Refractivity: 51.6838 cm^3
• Polarizability: 20.007294 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%; 95+%; 98%