N-[(3-bromo-4-methoxyphenyl)methyl]cycloheptanamine

• ChemBase ID: 311001
• Molecular Formular: C15H22BrNO
• Molecular Mass: 312.24528
• Monoisotopic Mass: 311.08847633
• SMILES: c1(c(ccc(c1)CNC1CCCCCC1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)CNC1CCCCCC1
• InChI: InChI=1S/C15H22BrNO/c1-18-15-9-8-12(10-14(15)16)11-17-13-6-4-2-3-5-7-13/h8-10,13,17H,2-7,11H2,1H3
• InChIKey: NUEXFUILIXPGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromo-4-methoxyphenyl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(3-bromo-4-methoxyphenyl)methyl]cycloheptanamine
• Synonyms: (3-bromo-4-methoxybenzyl)cycloheptylamine

Database IDs

• CAS Number: 355382-81-9
• MDL Number: MFCD01135741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1690408
• LogD (pH = 7.4): 1.8932201
• Log P: 4.386515
• Molar Refractivity: 79.0072 cm^3
• Polarizability: 31.068256 Å^3
• Polar Surface Area: 21.26 Å^2