2-[(dimethylamino)methyl]-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 120781
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN(C)C
• Canonical SMILES: CN(Cc1nc2c(n1C)ccc(c2)N)C
• InChI: InChI=1S/C11H16N4/c1-14(2)7-11-13-9-6-8(12)4-5-10(9)15(11)3/h4-6H,7,12H2,1-3H3
• InChIKey: WIBLUIOQXMXHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 2-((dimethylamino)methyl)-1-methyl-1H-benzo[d]imidazol-5-amine

Database IDs

• PubChem SID: 162215134
• PubChem CID: 56723826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.237217
• LogD (pH = 7.4): 0.31949383
• Log P: 0.66881734
• Molar Refractivity: 62.4353 cm^3
• Polarizability: 24.621153 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true