N,N-diethyl-4-{[(pyridin-3-ylmethyl)amino]methyl}aniline

• ChemBase ID: 13212
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1cncc(c1)CNCc1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)CNCc1cccnc1)CC
• InChI: InChI=1S/C17H23N3/c1-3-20(4-2)17-9-7-15(8-10-17)12-19-14-16-6-5-11-18-13-16/h5-11,13,19H,3-4,12,14H2,1-2H3
• InChIKey: ULNFGTGKYQAVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-{[(pyridin-3-ylmethyl)amino]methyl}aniline
• IUPAC Traditional name: N,N-diethyl-4-{[(pyridin-3-ylmethyl)amino]methyl}aniline
• Synonyms: Diethyl-(4-{[(pyridin-3-ylmethyl)-amino]-methyl}-phenyl)-amine

Database IDs

• MDL Number: MFCD03724407
• PubChem SID: 160976519
• PubChem CID: 1075944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3335879
• LogD (pH = 7.4): 1.4615924
• Log P: 2.8600552
• Molar Refractivity: 85.6875 cm^3
• Polarizability: 32.784527 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false