4-methyl-3-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 17644
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2cc(N)ccc2C)cccc1
• Canonical SMILES: Nc1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C11H12N2/c1-9-4-5-10(12)8-11(9)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: NEQLOMKLDPPIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-methyl-3-(pyrrol-1-yl)aniline
• Synonyms: 4-Methyl-3-(1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 94009-17-3
• MDL Number: MFCD07643299
• PubChem SID: 160980951
• PubChem CID: 6484695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0451148
• LogD (pH = 7.4): 2.2425995
• Log P: 2.2458
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.271591 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%