[(adamantan-1-yl)amino]carbonitrile

• ChemBase ID: 58433
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: C1C2CC3(CC1CC(C2)C3)NC#N
• Canonical SMILES: N#CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H16N2/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,13H,1-6H2
• InChIKey: UQYYBDRECPZRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(adamantan-1-yl)amino]carbonitrile
• IUPAC Traditional name: adamantan-1-ylaminocarbonitrile
• Synonyms: 1-Adamantylcyanamide

Database IDs

• MDL Number: MFCD01321096
• PubChem SID: 162063196
• PubChem CID: 12435846

CALCULATED PROPERTIES

• Acid pKa: 10.980243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8790444
• LogD (pH = 7.4): 1.8790444
• Log P: 1.8790444
• Molar Refractivity: 51.2691 cm^3
• Polarizability: 19.779873 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false