2-amino-4-[3-(benzyloxy)phenyl]-1H-pyrrole-3-carbonitrile

• ChemBase ID: 118832
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(c(c[nH]c1N)c1cc(OCc2ccccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)[nH]cc1c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C18H15N3O/c19-10-16-17(11-21-18(16)20)14-7-4-8-15(9-14)22-12-13-5-2-1-3-6-13/h1-9,11,21H,12,20H2
• InChIKey: GJVOUHLLVLIIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(benzyloxy)phenyl]-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(benzyloxy)phenyl]-1H-pyrrole-3-carbonitrile
• Synonyms: 2-amino-4-[3-(benzyloxy)phenyl]-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 1179361-70-6
• MDL Number: MFCD12547679
• PubChem SID: 162098529
• PubChem CID: 45505681

CALCULATED PROPERTIES

• Acid pKa: 15.511739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.383597
• LogD (pH = 7.4): 3.383618
• Log P: 3.3836184
• Molar Refractivity: 86.7041 cm^3
• Polarizability: 34.116657 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.97

Product Information

• Purity: 95+%