benzyl[1-(4-methoxyphenyl)but-3-en-1-yl]amine; oxalic acid

• ChemBase ID: 10991
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: N(C(c1ccc(cc1)OC)CC=C)Cc1ccccc1.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)C(CC=C)NCc1ccccc1
• InChI: InChI=1S/C18H21NO.C2H2O4/c1-3-7-18(16-10-12-17(20-2)13-11-16)19-14-15-8-5-4-6-9-15;3-1(4)2(5)6/h3-6,8-13,18-19H,1,7,14H2,2H3;(H,3,4)(H,5,6)
• InChIKey: WYDUWCPZMOQSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(4-methoxyphenyl)but-3-en-1-yl]amine; oxalic acid
• IUPAC Traditional name: benzyl[1-(4-methoxyphenyl)but-3-en-1-yl]amine; oxalic acid
• Synonyms: Benzyl-[1-(4-methoxy-phenyl)-but-3-enyl]-amine oxalate

Database IDs

• MDL Number: MFCD06799861
• PubChem SID: 160974298
• PubChem CID: 24746913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0646567
• LogD (pH = 7.4): 2.3825521
• Log P: 4.1780744
• Molar Refractivity: 83.9697 cm^3
• Polarizability: 33.008766 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false