{3-[(1H-1,3-benzodiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 122718
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1(nc2c([nH]1)cccc2)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C12H18N4/c1-16(2)9-5-8-13-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,5,8-9H2,1-2H3,(H2,13,14,15)
• InChIKey: AHVLSCXTMGXAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1H-1,3-benzodiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: [3-(1H-1,3-benzodiazol-2-ylamino)propyl]dimethylamine
• Synonyms: N1-(1H-benzo[d]imidazol-2-yl)-N3,N3-dimethylpropane-1,3-diamine

Database IDs

• PubChem SID: 162217071
• PubChem CID: 16653134

CALCULATED PROPERTIES

• Acid pKa: 12.432265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0261796
• LogD (pH = 7.4): -0.626763
• Log P: 1.4951364
• Molar Refractivity: 67.5201 cm^3
• Polarizability: 26.55392 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true