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

• ChemBase ID: 11029
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1cc(oc1c1c(cccc1)N)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1N
• InChI: InChI=1S/C11H11NO/c1-8-6-7-11(13-8)9-4-2-3-5-10(9)12/h2-7H,12H2,1H3
• InChIKey: UVRYILJTFOZSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)aniline
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)aniline
• Synonyms: 2-(5-methyl-2-furyl)aniline; 2-(5-Methylfuran-2-yl)phenylamine

Database IDs

• CAS Number: 400750-84-7
• MDL Number: MFCD01126399
• PubChem SID: 160974336
• PubChem CID: 737093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.04959
• LogD (pH = 7.4): 2.051331
• Log P: 2.0513532
• Molar Refractivity: 53.4352 cm^3
• Polarizability: 21.09634 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

Product Information

• Purity: TECH