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

• ChemBase ID: 202962
• Molecular Formular: C23H37NO3
• Molecular Mass: 375.54478
• Monoisotopic Mass: 375.27734405
• SMILES: c12c(OCO1)ccc(c2)CNCCC1(CC(OCC1)(CC)C)CCC(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc2c(c1)OCO2)CCC(C)C
• InChI: InChI=1S/C23H37NO3/c1-5-22(4)16-23(11-13-27-22,9-8-18(2)3)10-12-24-15-19-6-7-20-21(14-19)26-17-25-20/h6-7,14,18,24H,5,8-13,15-17H2,1-4H3
• InChIKey: APCKQTTXNMXHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258872
• PubChem CID: 3344863

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8850864
• LogD (pH = 7.4): 2.8108459
• Log P: 5.0836763
• Molar Refractivity: 109.4521 cm^3
• Polarizability: 43.749645 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds