3-(5-methylfuran-2-yl)aniline hydrochloride

• ChemBase ID: 13976
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1cc(oc1c1cccc(c1)N)C.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccc(o1)C.Cl
• InChI: InChI=1S/C11H11NO.ClH/c1-8-5-6-11(13-8)9-3-2-4-10(12)7-9;/h2-7H,12H2,1H3;1H
• InChIKey: FVIBOUWLJKRWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)aniline hydrochloride
• Synonyms: 3-(5-Methyl-furan-2-yl)-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD01333392
• PubChem SID: 160977283
• PubChem CID: 2859557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.044614
• LogD (pH = 7.4): 2.0512676
• Log P: 2.0513532
• Molar Refractivity: 53.4352 cm^3
• Polarizability: 21.096903 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false