2-[(adamantan-1-yl)amino]acetonitrile

• ChemBase ID: 55984
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: C12(CC3CC(C1)CC(C2)C3)NCC#N
• Canonical SMILES: N#CCNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18N2/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,14H,2-8H2
• InChIKey: OHYSSBLWXFRRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yl)amino]acetonitrile
• IUPAC Traditional name: 2-(adamantan-1-ylamino)acetonitrile
• Synonyms: (1-Adamantylamino)acetonitrile

Database IDs

• MDL Number: MFCD09063113
• PubChem SID: 162060747
• PubChem CID: 11159811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50750166
• LogD (pH = 7.4): 1.3953586
• Log P: 1.4344602
• Molar Refractivity: 55.3741 cm^3
• Polarizability: 22.0156 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false