[(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine

• ChemBase ID: 211183
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(c2ccco2)CCC(C)C)ccc1OC
• InChI: InChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3
• InChIKey: NBBCJJMEMKWYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine

Database IDs

• PubChem SID: 164267093
• PubChem CID: 4837755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3770182
• LogD (pH = 7.4): 2.3890173
• Log P: 4.563992
• Molar Refractivity: 101.5691 cm^3
• Polarizability: 39.848114 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds