N-[(3-methoxyphenyl)methyl]cycloheptanamine

• ChemBase ID: 311071
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: N(Cc1cc(OC)ccc1)C1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCCCCC1
• InChI: InChI=1S/C15H23NO/c1-17-15-10-6-7-13(11-15)12-16-14-8-4-2-3-5-9-14/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3
• InChIKey: HPNXXRIVYAOFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 418790-18-8
• MDL Number: MFCD01817796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39709225
• LogD (pH = 7.4): 1.0741628
• Log P: 3.6177626
• Molar Refractivity: 71.3844 cm^3
• Polarizability: 28.404982 Å^3
• Polar Surface Area: 21.26 Å^2