6-{[benzyl(methyl)amino](phenyl)methyl}-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 221586
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c1(C(N(Cc2ccccc2)C)c2ccccc2)c(cc2c(c1)OCO2)O
• Canonical SMILES: CN(C(c1cc2OCOc2cc1O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H21NO3/c1-23(14-16-8-4-2-5-9-16)22(17-10-6-3-7-11-17)18-12-20-21(13-19(18)24)26-15-25-20/h2-13,22,24H,14-15H2,1H3
• InChIKey: TVABVMJFVZRKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[benzyl(methyl)amino](phenyl)methyl}-2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: 6-{[benzyl(methyl)amino](phenyl)methyl}-2H-1,3-benzodioxol-5-ol

Database IDs

• PubChem SID: 164277496
• PubChem CID: 42648847

CALCULATED PROPERTIES

• Acid pKa: 8.241486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8327662
• LogD (pH = 7.4): 3.5478961
• Log P: 4.206269
• Molar Refractivity: 101.2439 cm^3
• Polarizability: 39.63939 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds