[1-(3,4-dimethoxyphenyl)cyclohexyl]methanamine

• ChemBase ID: 274833
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(cc(c(cc1)OC)OC)C1(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H23NO2/c1-17-13-7-6-12(10-14(13)18-2)15(11-16)8-4-3-5-9-15/h6-7,10H,3-5,8-9,11,16H2,1-2H3
• InChIKey: YQWMHCBHGKRRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethoxyphenyl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(3,4-dimethoxyphenyl)cyclohexyl]methanamine
• Synonyms: [1-(3,4-dimethoxyphenyl)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD00436196
• PubChem SID: 164330743
• PubChem CID: 755344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30128285
• LogD (pH = 7.4): 0.64838517
• Log P: 2.6852868
• Molar Refractivity: 73.0833 cm^3
• Polarizability: 28.977676 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%