3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase ID: 311124
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: n1(nnc(n1)C)C12CC3(CC(C2)CC(C1)C3)N
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C12H19N5/c1-8-14-16-17(15-8)12-5-9-2-10(6-12)4-11(13,3-9)7-12/h9-10H,2-7,13H2,1H3
• InChIKey: CCEPUWOMZAMMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• Synonyms: 3-(5-methyl-2H-tetrazol-2-yl)-1-adamantanamine

Database IDs

• CAS Number: 915923-76-1
• MDL Number: MFCD08691740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.542792
• LogD (pH = 7.4): -2.3300216
• Log P: 0.66647714
• Molar Refractivity: 76.7623 cm^3
• Polarizability: 24.831793 Å^3
• Polar Surface Area: 69.62 Å^2