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

• ChemBase ID: 203068
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: c12c(OCO1)ccc(c2)CNCCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H35NO3/c1-17(2)7-8-22(10-12-26-21(3,4)15-22)9-11-23-14-18-5-6-19-20(13-18)25-16-24-19/h5-6,13,17,23H,7-12,14-16H2,1-4H3
• InChIKey: HAJXKEQGBKSSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258978
• PubChem CID: 4296491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3625641
• LogD (pH = 7.4): 2.2883234
• Log P: 4.561154
• Molar Refractivity: 104.9281 cm^3
• Polarizability: 41.90582 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds