N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine

• ChemBase ID: 311077
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: c1(c(ccc(c1)CCNC1CCCCC1)OC)OC
• Canonical SMILES: COc1cc(CCNC2CCCCC2)ccc1OC
• InChI: InChI=1S/C16H25NO2/c1-18-15-9-8-13(12-16(15)19-2)10-11-17-14-6-4-3-5-7-14/h8-9,12,14,17H,3-7,10-11H2,1-2H3
• InChIKey: QYUUWFKPJWELGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine

Database IDs

• CAS Number: 93285-86-0
• MDL Number: MFCD01469582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0700539
• LogD (pH = 7.4): 0.45227844
• Log P: 3.304184
• Molar Refractivity: 78.0016 cm^3
• Polarizability: 30.824036 Å^3
• Polar Surface Area: 30.49 Å^2