N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 14184
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(cc(cc2)NCc2cc(c(cc2)OC)OC)nc(n1C)C
• Canonical SMILES: COc1ccc(cc1OC)CNc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H21N3O2/c1-12-20-15-10-14(6-7-16(15)21(12)2)19-11-13-5-8-17(22-3)18(9-13)23-4/h5-10,19H,11H2,1-4H3
• InChIKey: GAHJUOIVAKWIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1,3-benzodiazol-5-amine
• Synonyms: (3,4-Dimethoxy-benzyl)-(1,2-dimethyl-1H-benzoimidazol-5-yl)-amine

Database IDs

• MDL Number: MFCD02048321
• PubChem SID: 160977491
• PubChem CID: 763669

CALCULATED PROPERTIES

• Acid pKa: 19.448366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1331754
• LogD (pH = 7.4): 2.0827024
• Log P: 2.4881535
• Molar Refractivity: 92.0387 cm^3
• Polarizability: 35.780563 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false