(furan-2-ylmethyl)[(2-methylphenyl)methyl]amine

• ChemBase ID: 13254
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1cc(oc1)CNCc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1CNCc1ccco1
• InChI: InChI=1S/C13H15NO/c1-11-5-2-3-6-12(11)9-14-10-13-7-4-8-15-13/h2-8,14H,9-10H2,1H3
• InChIKey: LAJDUWRAYBUBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(2-methylphenyl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[(2-methylphenyl)methyl]amine
• Synonyms: Furan-2-ylmethyl-(2-methyl-benzyl)-amine

Database IDs

• CAS Number: 225236-01-1
• MDL Number: MFCD03446307
• PubChem SID: 160976561
• PubChem CID: 795890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45181975
• LogD (pH = 7.4): 2.1805835
• Log P: 2.8297358
• Molar Refractivity: 61.3507 cm^3
• Polarizability: 23.775467 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false