4-{1-[(furan-2-ylmethyl)amino]but-3-en-1-yl}-N,N-dimethylaniline; oxalic acid

• ChemBase ID: 13167
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: c1ccoc1CNC(c1ccc(cc1)N(C)C)CC=C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCC(c1ccc(cc1)N(C)C)NCc1ccco1
• InChI: InChI=1S/C17H22N2O.C2H2O4/c1-4-6-17(18-13-16-7-5-12-20-16)14-8-10-15(11-9-14)19(2)3;3-1(4)2(5)6/h4-5,7-12,17-18H,1,6,13H2,2-3H3;(H,3,4)(H,5,6)
• InChIKey: VNVCOJBAHLVZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(furan-2-ylmethyl)amino]but-3-en-1-yl}-N,N-dimethylaniline; oxalic acid
• IUPAC Traditional name: 4-{1-[(furan-2-ylmethyl)amino]but-3-en-1-yl}-N,N-dimethylaniline; oxalic acid
• Synonyms: (4-{1-[(Furan-2-ylmethyl)-amino]-but-3-enyl}-phenyl)-dimethyl-amine oxalate

Database IDs

• MDL Number: MFCD06800777
• PubChem SID: 160976474
• PubChem CID: 45074834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91465944
• LogD (pH = 7.4): 2.6887906
• Log P: 3.5040364
• Molar Refractivity: 84.326 cm^3
• Polarizability: 32.12415 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false