(2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine

• ChemBase ID: 194575
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: c12c(OCO1)ccc(c2)CNCCCC(C1CC(OCC1)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(C1CCOC(C1)(C)C)CCCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35NO3/c1-19-6-9-21(10-7-19)23(22-12-14-30-26(2,3)16-22)5-4-13-27-17-20-8-11-24-25(15-20)29-18-28-24/h6-11,15,22-23,27H,4-5,12-14,16-18H2,1-3H3
• InChIKey: LXJMHRPUYRUYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-4-(4-methylphenyl)butyl]amine

Database IDs

• PubChem SID: 164250485
• PubChem CID: 4670964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.271471
• LogD (pH = 7.4): 3.24641
• Log P: 5.463763
• Molar Refractivity: 120.9882 cm^3
• Polarizability: 47.673927 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds