(furan-2-ylmethyl)[(4-methylphenyl)methyl]amine; oxalic acid

• ChemBase ID: 11615
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c1cc(oc1)CNCc1ccc(cc1)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Cc1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C13H15NO.C2H2O4/c1-11-4-6-12(7-5-11)9-14-10-13-3-2-8-15-13;3-1(4)2(5)6/h2-8,14H,9-10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: DGBPBBUDVCFXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(4-methylphenyl)methyl]amine; oxalic acid
• IUPAC Traditional name: (furan-2-ylmethyl)[(4-methylphenyl)methyl]amine; oxalic acid
• Synonyms: Furan-2-ylmethyl-(4-methyl-benzyl)-amine oxalate

Database IDs

• MDL Number: MFCD05656916
• PubChem SID: 160974922
• PubChem CID: 24747131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4841337
• LogD (pH = 7.4): 2.2092252
• Log P: 2.8297358
• Molar Refractivity: 61.3507 cm^3
• Polarizability: 23.7752 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false