1-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 26267
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: c1(n(c2c(n1)cccc2)CCN1CCCCC1)N
• Canonical SMILES: Nc1nc2c(n1CCN1CCCCC1)cccc2
• InChI: InChI=1S/C14H20N4/c15-14-16-12-6-2-3-7-13(12)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H2,15,16)
• InChIKey: VIGFYGMAAFDKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[2-(piperidin-1-yl)ethyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-(2-Piperidin-1-ylethyl)-1H-benzimidazol-2-amine

Database IDs

• CAS Number: 435342-20-4
• MDL Number: MFCD00181089
• PubChem SID: 160989574
• PubChem CID: 566559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2957838
• LogD (pH = 7.4): 0.038633846
• Log P: 2.2075148
• Molar Refractivity: 74.2 cm^3
• Polarizability: 29.422405 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false