N,N-dimethyl-4-{[(2-phenylethyl)amino]methyl}aniline; oxalic acid

• ChemBase ID: 11606
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(N(C)C)ccc(cc1)CNCCc1ccccc1.O=C(O)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CNCCc1ccccc1)C.OC(=O)C(=O)O
• InChI: InChI=1S/C17H22N2.C2H2O4/c1-19(2)17-10-8-16(9-11-17)14-18-13-12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-11,18H,12-14H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: OKMASHJORZMXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[(2-phenylethyl)amino]methyl}aniline; oxalic acid
• IUPAC Traditional name: N,N-dimethyl-4-{[(2-phenylethyl)amino]methyl}aniline; oxalic acid
• Synonyms: Dimethyl-[4-(phenethylamino-methyl)-phenyl]-amine oxalate

Database IDs

• MDL Number: MFCD06800617
• PubChem SID: 160974913
• PubChem CID: 45074779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39495355
• LogD (pH = 7.4): 1.1511146
• Log P: 3.652773
• Molar Refractivity: 83.1022 cm^3
• Polarizability: 31.803497 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false