(2H-1,3-benzodioxol-5-ylmethyl)({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 191932
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C1(CC(OCC1)C(C)C)(c1ccccc1)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNCc1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C24H31NO3/c1-18(2)23-15-24(11-13-26-23,20-6-4-3-5-7-20)10-12-25-16-19-8-9-21-22(14-19)28-17-27-21/h3-9,14,18,23,25H,10-13,15-17H2,1-2H3
• InChIKey: CNIGJORLWLOETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164247842
• PubChem CID: 2946035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4810213
• LogD (pH = 7.4): 2.393723
• Log P: 4.6811514
• Molar Refractivity: 111.0289 cm^3
• Polarizability: 44.062744 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds