N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylcyclohexan-1-amine

• ChemBase ID: 271068
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: c1(c(cc(cc1)OC)OC)C(NC1CCC(CC1)C)C
• Canonical SMILES: COc1cc(OC)ccc1C(NC1CCC(CC1)C)C
• InChI: InChI=1S/C17H27NO2/c1-12-5-7-14(8-6-12)18-13(2)16-10-9-15(19-3)11-17(16)20-4/h9-14,18H,5-8H2,1-4H3
• InChIKey: KHGDUCLLIVORHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylcyclohexan-1-amine
• IUPAC Traditional name: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylcyclohexan-1-amine
• Synonyms: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylcyclohexan-1-amine

Database IDs

• MDL Number: MFCD12447681
• PubChem SID: 164326978
• PubChem CID: 43193816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54484105
• LogD (pH = 7.4): 1.6326884
• Log P: 3.7191167
• Molar Refractivity: 82.214 cm^3
• Polarizability: 32.743 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.377

Product Information

• Purity: 95%