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

• ChemBase ID: 120716
• Molecular Formular: C12H20ClN5
• Molecular Mass: 269.7737
• Monoisotopic Mass: 269.14072335
• SMILES: n1(nnc(n1)C)C12CC3(CC(C2)CC(C1)C3)N.Cl
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)N.Cl
• InChI: InChI=1S/C12H19N5.ClH/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;1H
• InChIKey: XQCZWMYGCXTNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine hydrochloride
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine hydrochloride
• Synonyms: (1r,3s,5R,7S)-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine hydrochloride

Database IDs

• PubChem SID: 162215069
• PubChem CID: 46230449

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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl