2-amino-1-butyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 40825
• Molecular Formular: C21H21N3
• Molecular Mass: 315.41154
• Monoisotopic Mass: 315.17354769
• SMILES: c1(c(n(c(c1c1ccccc1)c1ccccc1)CCCC)N)C#N
• Canonical SMILES: CCCCn1c(N)c(c(c1c1ccccc1)c1ccccc1)C#N
• InChI: InChI=1S/C21H21N3/c1-2-3-14-24-20(17-12-8-5-9-13-17)19(18(15-22)21(24)23)16-10-6-4-7-11-16/h4-13H,2-3,14,23H2,1H3
• InChIKey: XMTBXTLDFXEMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-butyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-butyl-4,5-diphenylpyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-butyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD01815190
• PubChem SID: 162045588
• PubChem CID: 2763670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.931612
• LogD (pH = 7.4): 4.931618
• Log P: 4.931618
• Molar Refractivity: 99.4123 cm^3
• Polarizability: 40.38427 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%