(furan-2-ylmethyl)({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 194243
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1occc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccco2)CCOC(C1)C(C)C
• InChI: InChI=1S/C22H31NO3/c1-17(2)21-15-22(11-14-26-21,19-8-4-5-9-20(19)24-3)10-12-23-16-18-7-6-13-25-18/h4-9,13,17,21,23H,10-12,14-16H2,1-3H3
• InChIKey: RRBSQXXIPSHAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)({2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164250153
• PubChem CID: 4328124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.027194
• LogD (pH = 7.4): 2.6194496
• Log P: 3.960493
• Molar Refractivity: 104.1161 cm^3
• Polarizability: 40.973984 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds