(2H-1,3-benzodioxol-5-ylmethyl)[1-(4-methoxyphenyl)-2-methylpropyl]amine

• ChemBase ID: 222283
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N(C(c1ccc(cc1)OC)C(C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23NO3/c1-13(2)19(15-5-7-16(21-3)8-6-15)20-11-14-4-9-17-18(10-14)23-12-22-17/h4-10,13,19-20H,11-12H2,1-3H3
• InChIKey: UDAWBYPLNRJPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[1-(4-methoxyphenyl)-2-methylpropyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[1-(4-methoxyphenyl)-2-methylpropyl]amine

Database IDs

• PubChem SID: 164278193
• PubChem CID: 42648989

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9193765
• LogD (pH = 7.4): 2.255874
• Log P: 4.0257
• Molar Refractivity: 89.5631 cm^3
• Polarizability: 35.634506 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds