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

• ChemBase ID: 247054
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(c(n(c(c1C)C)CCN1CCOCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)CCN1CCOCC1
• InChI: InChI=1S/C13H20N4O/c1-10-11(2)17(13(15)12(10)9-14)4-3-16-5-7-18-8-6-16/h3-8,15H2,1-2H3
• InChIKey: MTCWTRJJZRAQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655383
• PubChem SID: 164302964
• PubChem CID: 4962001

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46662664
• LogD (pH = 7.4): 0.79695016
• Log P: 0.906394
• Molar Refractivity: 72.6733 cm^3
• Polarizability: 26.997837 Å^3
• Polar Surface Area: 67.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%