benzyl(furan-2-ylmethyl)amine

• ChemBase ID: 13173
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1cccc(c1)CNCc1ccco1
• Canonical SMILES: c1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2
• InChIKey: WDTGNYDDCJERKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(furan-2-ylmethyl)amine
• IUPAC Traditional name: benzyl(furan-2-ylmethyl)amine
• Synonyms: N-benzyl-N-(2-furylmethyl)amine; Benzyl-furan-2-ylmethyl-amine

Database IDs

• CAS Number: 4439-53-6
• MDL Number: MFCD00726691
• PubChem SID: 160976480
• PubChem CID: 39338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.003650798
• LogD (pH = 7.4): 1.7241054
• Log P: 2.3163145
• Molar Refractivity: 56.3095 cm^3
• Polarizability: 22.009098 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.844

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%