(furan-2-ylmethyl)({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine

• ChemBase ID: 222489
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1occc1
• Canonical SMILES: COc1ccc(cc1)C1(CCNCc2ccco2)CCOC(C1)(C)C
• InChI: InChI=1S/C21H29NO3/c1-20(2)16-21(11-14-25-20,17-6-8-18(23-3)9-7-17)10-12-22-15-19-5-4-13-24-19/h4-9,13,22H,10-12,14-16H2,1-3H3
• InChIKey: BHHCRSWSEUUBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278399
• PubChem CID: 42649020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39657375
• LogD (pH = 7.4): 1.9672775
• Log P: 3.3535745
• Molar Refractivity: 99.7587 cm^3
• Polarizability: 39.129017 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds