2-amino-1-[3-(dimethylamino)propyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 248234
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(c(n(c(c1C)C)CCCN(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)CCCN(C)C
• InChI: InChI=1S/C12H20N4/c1-9-10(2)16(7-5-6-15(3)4)12(14)11(9)8-13/h5-7,14H2,1-4H3
• InChIKey: JLINRXHDECVPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(dimethylamino)propyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-[3-(dimethylamino)propyl]-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-[3-(dimethylamino)propyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 55817-76-0
• MDL Number: MFCD06655520
• PubChem SID: 164304144
• PubChem CID: 4962082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.230989
• LogD (pH = 7.4): -1.0561057
• Log P: 1.1848543
• Molar Refractivity: 68.4642 cm^3
• Polarizability: 25.18955 Å^3
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%