5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine

• ChemBase ID: 229563
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: C1(=CC(=N)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: N=C1C=C(CC(C1)(C)C)N1CCCC1
• InChI: InChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3
• InChIKey: WPDZEDPWVIYOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine
• IUPAC Traditional name: 5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine
• Synonyms: 5,5-Dimethyl-3-pyrrolidin-1-yl-cyclohex-2-enylideneamine

Database IDs

• MDL Number: MFCD06660595
• PubChem SID: 164285473
• PubChem CID: 3757067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5733389
• LogD (pH = 7.4): -1.5593739
• Log P: 1.843236
• Molar Refractivity: 72.1505 cm^3
• Polarizability: 23.007353 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%