[2-(4-methoxyphenyl)ethyl](pyridin-2-ylmethyl)amine; oxalic acid

• ChemBase ID: 14084
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1c(ccc(c1)CCNCc1ncccc1)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)CCNCc1ccccn1
• InChI: InChI=1S/C15H18N2O.C2H2O4/c1-18-15-7-5-13(6-8-15)9-11-16-12-14-4-2-3-10-17-14;3-1(4)2(5)6/h2-8,10,16H,9,11-12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: HOWZJKHOOWXBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl](pyridin-2-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl](pyridin-2-ylmethyl)amine; oxalic acid
• Synonyms: [2-(4-Methoxy-phenyl)-ethyl]-pyridin-2-yl-methylamine oxalate

Database IDs

• MDL Number: MFCD06685779
• PubChem SID: 160977391
• PubChem CID: 16247929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.645026
• LogD (pH = 7.4): 0.9760889
• Log P: 2.250857
• Molar Refractivity: 72.4577 cm^3
• Polarizability: 28.53481 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false