N-[(4-methoxynaphthalen-1-yl)methyl]cycloheptanamine

• ChemBase ID: 310950
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c12c(c(ccc1CNC1CCCCCC1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CNC1CCCCCC1
• InChI: InChI=1S/C19H25NO/c1-21-19-13-12-15(17-10-6-7-11-18(17)19)14-20-16-8-4-2-3-5-9-16/h6-7,10-13,16,20H,2-5,8-9,14H2,1H3
• InChIKey: VFXVPAGUDVEXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxynaphthalen-1-yl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(4-methoxynaphthalen-1-yl)methyl]cycloheptanamine
• Synonyms: N-[(4-methoxy-1-naphthyl)methyl]cycloheptanamine

Database IDs

• CAS Number: 355382-08-0
• MDL Number: MFCD01135425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.373906
• LogD (pH = 7.4): 1.780794
• Log P: 4.6072392
• Molar Refractivity: 87.8346 cm^3
• Polarizability: 36.001717 Å^3
• Polar Surface Area: 21.26 Å^2