(furan-2-ylmethyl)({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 203790
• Molecular Formular: C20H35NO2
• Molecular Mass: 321.4974
• Monoisotopic Mass: 321.26677937
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1occc1)C(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccco2)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C20H35NO2/c1-16(2)7-8-20(10-13-23-19(14-20)17(3)4)9-11-21-15-18-6-5-12-22-18/h5-6,12,16-17,19,21H,7-11,13-15H2,1-4H3
• InChIKey: OWNGTDCHVSMLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164259700
• PubChem CID: 3697653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6613406
• LogD (pH = 7.4): 3.2444255
• Log P: 4.6050854
• Molar Refractivity: 95.9095 cm^3
• Polarizability: 38.15513 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds