3-(2,5-dimethyl-1H-pyrrol-1-yl)aniline

• ChemBase ID: 13975
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(n2c(ccc2C)C)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C12H14N2/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,13H2,1-2H3
• InChIKey: PFZUTDHSWLXVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)aniline
• Synonyms: 3-(2,5-Dimethyl-1H-pyrrol-1-yl)aniline; 3-(2,5-dimethyl-1H-pyrrol-1-yl)aniline; 1-(3-Aminophenyl)-2,5-dimethylpyrrole

Database IDs

• CAS Number: 247225-33-8
• MDL Number: MFCD01125302
• PubChem SID: 160977282
• PubChem CID: 648465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3976085
• LogD (pH = 7.4): 2.5034282
• Log P: 2.5049613
• Molar Refractivity: 70.8102 cm^3
• Polarizability: 23.036333 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14N2

DETAILS

Sigma Aldrich - CBR00198

Other Notes
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Legal Information
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