1-methyl-2-(pyrrolidin-1-ylmethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 120776
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1CCCC1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CN1CCCC1
• InChI: InChI=1S/C13H18N4/c1-16-12-5-4-10(14)8-11(12)15-13(16)9-17-6-2-3-7-17/h4-5,8H,2-3,6-7,9,14H2,1H3
• InChIKey: BTHRHODLKXQDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215129
• PubChem CID: 56723872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1834499
• LogD (pH = 7.4): 0.4854243
• Log P: 1.0746148
• Molar Refractivity: 69.9763 cm^3
• Polarizability: 27.573874 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true