3-[(adamantan-1-yl)amino]propanenitrile

• ChemBase ID: 230967
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: C12(CC3CC(C1)CC(C2)C3)NCCC#N
• Canonical SMILES: N#CCCNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2
• InChIKey: DRROTNRHCXFLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(adamantan-1-yl)amino]propanenitrile
• IUPAC Traditional name: 3-(adamantan-1-ylamino)propanenitrile
• Synonyms: 3-(Adamantan-1-ylamino)-propionitrile

Database IDs

• CAS Number: 32901-14-7
• MDL Number: MFCD03964659
• PubChem SID: 164286877
• PubChem CID: 2384519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1855808
• LogD (pH = 7.4): 0.460772
• Log P: 1.6714729
• Molar Refractivity: 60.0735 cm^3
• Polarizability: 23.85955 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%