N-(furan-2-ylmethyl)-4-methylaniline

• ChemBase ID: 82059
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: o1c(ccc1)CNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCc1ccco1
• InChI: InChI=1S/C12H13NO/c1-10-4-6-11(7-5-10)13-9-12-3-2-8-14-12/h2-8,13H,9H2,1H3
• InChIKey: BHQOFWPBMQRCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-methylaniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-methylaniline
• Synonyms: N1-(Fur-2-ylmethyl)-4-methylaniline; Furan-2-ylmethyl-p-tolyl-amine

Database IDs

• CAS Number: 3139-27-3
• MDL Number: MFCD00830575
• PubChem SID: 162069178
• PubChem CID: 557382

CALCULATED PROPERTIES

• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7391195
• LogD (pH = 7.4): 2.7441013
• Log P: 2.7441652
• Molar Refractivity: 58.2965 cm^3
• Polarizability: 21.535816 Å^3

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Boiling Point: 155-157°C/10mm
• Hydrophobicity(logP): 2.764

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%