N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine

• ChemBase ID: 310918
• Molecular Formular: C15H22BrNO
• Molecular Mass: 312.24528
• Monoisotopic Mass: 311.08847633
• SMILES: c1(c(ccc(c1)Br)OC)CNC1CCCCCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCCCCC1)Br
• InChI: InChI=1S/C15H22BrNO/c1-18-15-9-8-13(16)10-12(15)11-17-14-6-4-2-3-5-7-14/h8-10,14,17H,2-7,11H2,1H3
• InChIKey: JCVNKZFGXXFSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
• Synonyms: (5-bromo-2-methoxybenzyl)cycloheptylamine

Database IDs

• CAS Number: 355382-74-0
• MDL Number: MFCD01135715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2167691
• LogD (pH = 7.4): 2.3282397
• Log P: 4.386515
• Molar Refractivity: 79.0072 cm^3
• Polarizability: 31.060892 Å^3
• Polar Surface Area: 21.26 Å^2