4-(2,5-dimethyl-1H-pyrrol-1-yl)aniline

• ChemBase ID: 16481
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1(c2ccc(cc2)N)c(ccc1C)C
• Canonical SMILES: Nc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C12H14N2/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,13H2,1-2H3
• InChIKey: OGCFQHCSVLMKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)aniline
• Synonyms: 4-(2,5-Dimethyl-pyrrol-1-yl)-phenylamine; 4-(2,5-dimethyl-1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 60176-19-4
• MDL Number: MFCD01125287
• PubChem SID: 160979788
• PubChem CID: 776875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4175502
• LogD (pH = 7.4): 1.7997118
• Log P: 1.8076
• Molar Refractivity: 70.8102 cm^3
• Polarizability: 23.030853 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%