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

• ChemBase ID: 12623
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(cc2c(cc1)n(c(n2)C)C)NCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H21N3O/c1-4-22-16-8-5-14(6-9-16)12-19-15-7-10-18-17(11-15)20-13(2)21(18)3/h5-11,19H,4,12H2,1-3H3
• InChIKey: VGXKZZJKZUGZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292052-59-6
• MDL Number: MFCD01470498
• PubChem SID: 160975930
• PubChem CID: 764435

CALCULATED PROPERTIES

• Acid pKa: 19.456106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6476535
• LogD (pH = 7.4): 2.5971785
• Log P: 3.0026326
• Molar Refractivity: 90.3241 cm^3
• Polarizability: 35.132896 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false