N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine

• ChemBase ID: 310856
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: c1(cc(c(cc1C)OC)C)CNC1CCCCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CNC1CCCCCC1
• InChI: InChI=1S/C17H27NO/c1-13-11-17(19-3)14(2)10-15(13)12-18-16-8-6-4-5-7-9-16/h10-11,16,18H,4-9,12H2,1-3H3
• InChIKey: GDNLXFZLWXKKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine
• Synonyms: N-(4-methoxy-2,5-dimethylbenzyl)cycloheptanamine

Database IDs

• CAS Number: 356092-26-7
• MDL Number: MFCD01653992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4173982
• LogD (pH = 7.4): 1.9768481
• Log P: 4.644605
• Molar Refractivity: 81.4668 cm^3
• Polarizability: 31.938423 Å^3
• Polar Surface Area: 21.26 Å^2