2-amino-3,3-dimethylcyclohex-1-ene-1-carbonitrile

• ChemBase ID: 237899
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: C1(=C(C#N)CCCC1(C)C)N
• Canonical SMILES: N#CC1=C(N)C(CCC1)(C)C
• InChI: InChI=1S/C9H14N2/c1-9(2)5-3-4-7(6-10)8(9)11/h3-5,11H2,1-2H3
• InChIKey: FHLGKVQKOGFUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-dimethylcyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: 2-amino-3,3-dimethylcyclohex-1-ene-1-carbonitrile
• Synonyms: 2-amino-3,3-dimethylcyclohex-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD18806748
• PubChem SID: 164293809
• PubChem CID: 45079078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2428439
• LogD (pH = 7.4): 1.244181
• Log P: 1.2441982
• Molar Refractivity: 46.2746 cm^3
• Polarizability: 17.314419 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%