2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 263843
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]c2c1ccc(c2)N)CN1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)CN1CCCCC1
• InChI: InChI=1S/C13H18N4/c14-10-4-5-11-12(8-10)16-13(15-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9,14H2,(H,15,16)
• InChIKey: BOCXJGQDJLZNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-6-amine

Database IDs

• MDL Number: MFCD00434210
• PubChem SID: 164319753
• PubChem CID: 1133223

CALCULATED PROPERTIES

• Acid pKa: 12.155764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7459011
• LogD (pH = 7.4): 0.8989136
• Log P: 1.2955074
• Molar Refractivity: 69.6806 cm^3
• Polarizability: 27.658697 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%