N-(furan-2-ylmethyl)aniline

• ChemBase ID: 251804
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(occc1)CNc1ccccc1
• Canonical SMILES: c1ccc(cc1)NCc1ccco1
• InChI: InChI=1S/C11H11NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h1-8,12H,9H2
• InChIKey: HCYZEVXWZFESIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)aniline
• Synonyms: N-(2-furylmethyl)-N-phenylamine

Database IDs

• CAS Number: 4439-56-9
• MDL Number: MFCD00956422
• PubChem SID: 164307714
• PubChem CID: 57541

CALCULATED PROPERTIES

• Acid pKa: 19.521906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2288795
• LogD (pH = 7.4): 2.2307203
• Log P: 2.2307436
• Molar Refractivity: 53.2553 cm^3
• Polarizability: 19.7708 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%