N-(pyridin-4-ylmethyl)-4-(pyrrolidin-1-yl)aniline; oxalic acid

• ChemBase ID: 14776
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(N2CCCC2)ccc(cc1)NCc1ccncc1.O=C(C(=O)O)O
• Canonical SMILES: C1CCN(C1)c1ccc(cc1)NCc1ccncc1.OC(=O)C(=O)O
• InChI: InChI=1S/C16H19N3.C2H2O4/c1-2-12-19(11-1)16-5-3-15(4-6-16)18-13-14-7-9-17-10-8-14;3-1(4)2(5)6/h3-10,18H,1-2,11-13H2;(H,3,4)(H,5,6)
• InChIKey: OTAZZICCGYKWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-4-(pyrrolidin-1-yl)aniline; oxalic acid
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-4-(pyrrolidin-1-yl)aniline; oxalic acid
• Synonyms: Pyridin-4-ylmethyl-(4-pyrrolidin-1-yl-phenyl)-amine oxalate

Database IDs

• MDL Number: MFCD06801264
• PubChem SID: 160978083
• PubChem CID: 45074892

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.0724291
• LogD (pH = 7.4): 2.3738296
• Log P: 2.466666
• Molar Refractivity: 80.6771 cm^3
• Polarizability: 29.800411 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false