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

• ChemBase ID: 311120
• Molecular Formular: C11H17N5
• Molecular Mass: 219.28618
• Monoisotopic Mass: 219.14839557
• SMILES: n1(C23CC4(CC(C3)CC(C2)C4)N)nncn1
• Canonical SMILES: NC12CC3CC(C1)CC(C2)(C3)n1nncn1
• InChI: InChI=1S/C11H17N5/c12-10-2-8-1-9(3-10)5-11(4-8,6-10)16-14-7-13-15-16/h7-9H,1-6,12H2
• InChIKey: GDMMQDDARRYBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-22-4
• MDL Number: MFCD08691739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.577902
• LogD (pH = 7.4): -2.4259145
• Log P: 0.4528878
• Molar Refractivity: 72.1379 cm^3
• Polarizability: 23.07369 Å^3
• Polar Surface Area: 69.62 Å^2