N-[(3-bromophenyl)methyl]cyclohexanamine

• ChemBase ID: 311604
• Molecular Formular: C13H18BrN
• Molecular Mass: 268.19272
• Monoisotopic Mass: 267.06226158
• SMILES: N(Cc1cc(Br)ccc1)C1CCCCC1
• Canonical SMILES: Brc1cccc(c1)CNC1CCCCC1
• InChI: InChI=1S/C13H18BrN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h4-6,9,13,15H,1-3,7-8,10H2
• InChIKey: VEACIKSVOHWIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(3-bromophenyl)methyl]cyclohexanamine
• Synonyms: (3-bromobenzyl)cyclohexylamine

Database IDs

• CAS Number: 59507-52-7
• MDL Number: MFCD03548850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.88208735
• LogD (pH = 7.4): 1.6054865
• Log P: 4.099618
• Molar Refractivity: 67.943 cm^3
• Polarizability: 26.686953 Å^3
• Polar Surface Area: 12.03 Å^2