(2E)-3-(4-aminophenyl)-2-[(E)-pyrrolidine-1-carbonyl]prop-2-enenitrile

• ChemBase ID: 257274
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=C\c1ccc(N)cc1)(/C(=O)N1CCCC1)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)N)/C(=O)N1CCCC1
• InChI: InChI=1S/C14H15N3O/c15-10-12(14(18)17-7-1-2-8-17)9-11-3-5-13(16)6-4-11/h3-6,9H,1-2,7-8,16H2/b12-9+
• InChIKey: BFDIRDPWKPACKI-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-aminophenyl)-2-[(E)-pyrrolidine-1-carbonyl]prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(4-aminophenyl)-2-[(E)-pyrrolidine-1-carbonyl]prop-2-enenitrile
• Synonyms: (2E)-3-(4-aminophenyl)-2-(pyrrolidin-1-ylcarbonyl)acrylonitrile

Database IDs

• MDL Number: MFCD11099644
• PubChem SID: 164313184
• PubChem CID: 39869972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1595007
• LogD (pH = 7.4): 1.1651534
• Log P: 1.1652259
• Molar Refractivity: 71.9705 cm^3
• Polarizability: 26.348894 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%