(4-bromo-2-methylphenyl)methanamine

• ChemBase ID: 243267
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(c(ccc(c1)Br)CN)C
• Canonical SMILES: NCc1ccc(cc1C)Br
• InChI: InChI=1S/C8H10BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5,10H2,1H3
• InChIKey: CRDQDMSHRCFAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-methylphenyl)methanamine
• IUPAC Traditional name: (4-bromo-2-methylphenyl)methanamine
• Synonyms: (4-bromo-2-methylphenyl)methanamine

Database IDs

• MDL Number: MFCD01310789
• PubChem SID: 164299177
• PubChem CID: 2735592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60427105
• LogD (pH = 7.4): 0.35393074
• Log P: 2.3811882
• Molar Refractivity: 47.1954 cm^3
• Polarizability: 18.179462 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%