N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine

• ChemBase ID: 310792
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: c1(c(CNC2CCCCCC2)cccc1OC)OC
• Canonical SMILES: COc1c(CNC2CCCCCC2)cccc1OC
• InChI: InChI=1S/C16H25NO2/c1-18-15-11-7-8-13(16(15)19-2)12-17-14-9-5-3-4-6-10-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
• InChIKey: JRCICDNIEWBFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine
• Synonyms: N-(2,3-dimethoxybenzyl)cycloheptanamine

Database IDs

• CAS Number: 416869-65-3
• MDL Number: MFCD02208543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29009858
• LogD (pH = 7.4): 1.4003226
• Log P: 3.4600914
• Molar Refractivity: 77.8476 cm^3
• Polarizability: 30.900225 Å^3
• Polar Surface Area: 30.49 Å^2