2-(adamantan-1-yl)-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 246227
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: c1(C23CC4CC(C3)CC(C2)C4)nc2c([nH]1)cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H21N3/c18-13-1-2-14-15(6-13)20-16(19-14)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,18H2,(H,19,20)
• InChIKey: AYTHFZRJYOUPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(adamantan-1-yl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(1-adamantyl)-1H-benzimidazol-6-amine

Database IDs

• MDL Number: MFCD06660802
• PubChem SID: 164302137
• PubChem CID: 4961916

CALCULATED PROPERTIES

• Acid pKa: 12.911923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1685338
• LogD (pH = 7.4): 3.090671
• Log P: 3.1567647
• Molar Refractivity: 79.8542 cm^3
• Polarizability: 31.963081 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%