[(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 203708
• Molecular Formular: C23H39NO3
• Molecular Mass: 377.56066
• Monoisotopic Mass: 377.29299411
• SMILES: c1(c(ccc(c1)CNCCC1(CC(OCC1)(C)C)CCC(C)C)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)CCC(C)C)ccc1OC
• InChI: InChI=1S/C23H39NO3/c1-18(2)9-10-23(12-14-27-22(3,4)17-23)11-13-24-16-19-7-8-20(25-5)21(15-19)26-6/h7-8,15,18,24H,9-14,16-17H2,1-6H3
• InChIKey: QRHOFIDHKFJTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164259618
• PubChem CID: 3801985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4211562
• LogD (pH = 7.4): 2.3225539
• Log P: 4.6225777
• Molar Refractivity: 112.0876 cm^3
• Polarizability: 44.48631 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds