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

• ChemBase ID: 10862
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1(nc2c(n1CCCN(C)C)cccc2)N
• Canonical SMILES: CN(CCCn1c(N)nc2c1cccc2)C
• InChI: InChI=1S/C12H18N4/c1-15(2)8-5-9-16-11-7-4-3-6-10(11)14-12(16)13/h3-4,6-7H,5,8-9H2,1-2H3,(H2,13,14)
• InChIKey: XFQGUCOQJCAODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-(3-Dimethylaminopropyl)-1H-benzoimidazol-2-yl-amine

Database IDs

• CAS Number: 38652-80-1
• MDL Number: MFCD01055040
• PubChem SID: 160974169
• PubChem CID: 761897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3899095
• LogD (pH = 7.4): -1.418345
• Log P: 1.4171084
• Molar Refractivity: 66.9234 cm^3
• Polarizability: 26.46993 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false