N-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine

• ChemBase ID: 310345
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(n(nnn1)c1ccccc1)C1(NC)CCCCC1
• Canonical SMILES: CNC1(CCCCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H19N5/c1-15-14(10-6-3-7-11-14)13-16-17-18-19(13)12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
• InChIKey: JHKJQNQWOPHABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine
• IUPAC Traditional name: N-methyl-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine
• Synonyms: N-methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexanamine

Database IDs

• CAS Number: 400746-92-1
• MDL Number: MFCD01821139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17882612
• LogD (pH = 7.4): 1.9132164
• Log P: 2.669603
• Molar Refractivity: 76.6219 cm^3
• Polarizability: 29.348684 Å^3
• Polar Surface Area: 55.63 Å^2