2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]-1H-pyrrole-3-carbonitrile

• ChemBase ID: 253183
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: c1(c(n(c(c1C)C)CCN1CCNCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)CCN1CCNCC1
• InChI: InChI=1S/C13H21N5/c1-10-11(2)18(13(15)12(10)9-14)8-7-17-5-3-16-4-6-17/h16H,3-8,15H2,1-2H3
• InChIKey: YZYZIZCMDVHBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-dimethyl-1-[2-(piperazin-1-yl)ethyl]pyrrole-3-carbonitrile
• Synonyms: 2-amino-4,5-dimethyl-1-(2-piperazin-1-ylethyl)-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD08729240
• PubChem SID: 164309093
• PubChem CID: 16227677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6063235
• LogD (pH = 7.4): -1.2693202
• Log P: 0.58896613
• Molar Refractivity: 74.3542 cm^3
• Polarizability: 27.828236 Å^3
• Polar Surface Area: 70.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%