2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 247191
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: c1(c(c(c(n1C1CCCCC1)C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)C1CCCCC1
• InChI: InChI=1S/C13H19N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h11H,3-7,15H2,1-2H3
• InChIKey: BPZGLNMCCGKOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-cyclohexyl-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 55817-74-8
• MDL Number: MFCD06655397
• PubChem SID: 164303101
• PubChem CID: 4962015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.905467
• LogD (pH = 7.4): 2.9055197
• Log P: 2.9055204
• Molar Refractivity: 66.5939 cm^3
• Polarizability: 24.775263 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%