2-(cyclohexylmethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 286469
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1c([nH]c2c1cc(N)cc2)CC1CCCCC1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)CC1CCCCC1
• InChI: InChI=1S/C14H19N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8,15H2,(H,16,17)
• InChIKey: HWBUOIIGNQYWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170499
• PubChem SID: 180672000
• PubChem CID: 28780574

CALCULATED PROPERTIES

• Acid pKa: 13.475124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4976155
• LogD (pH = 7.4): 2.4386733
• Log P: 2.8557465
• Molar Refractivity: 69.8869 cm^3
• Polarizability: 27.903982 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 3.932

Product Information

• Purity: 95%