N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]cyclohexanamine

• ChemBase ID: 12565
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: c1cc2c(cc1)nc(n2C)CNC1CCCCC1
• Canonical SMILES: Cn1c(CNC2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C15H21N3/c1-18-14-10-6-5-9-13(14)17-15(18)11-16-12-7-3-2-4-8-12/h5-6,9-10,12,16H,2-4,7-8,11H2,1H3
• InChIKey: UQKKSTITHUVMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]cyclohexanamine
• Synonyms: Cyclohexyl-(1-methyl-1H-benzoimidazol-2-ylmethyl)-amine

Database IDs

• CAS Number: 342385-30-2
• MDL Number: MFCD01056126
• PubChem SID: 160975872
• PubChem CID: 797055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0058803754
• LogD (pH = 7.4): 1.5971608
• Log P: 2.913966
• Molar Refractivity: 73.4544 cm^3
• Polarizability: 30.16064 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false