5-[(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)(methyl)amino]pentanenitrile

• ChemBase ID: 165061
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1cnc(cc1)N(Cc1ccc(cc1)OC)CCN(CCCCC#N)C
• Canonical SMILES: N#CCCCCN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H28N4O/c1-24(15-7-3-5-13-22)16-17-25(21-8-4-6-14-23-21)18-19-9-11-20(26-2)12-10-19/h4,6,8-12,14H,3,5,7,15-18H2,1-2H3
• InChIKey: SZXAMPXPWBJHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)(methyl)amino]pentanenitrile
• IUPAC Traditional name: 5-[(2-{[(4-methoxyphenyl)methyl](pyridin-2-yl)amino}ethyl)(methyl)amino]pentanenitrile
• Synonyms: 5-[[2-[[(4-Methoxyphenyl)methyl]-2-pyridinylamino]ethyl]methylamino]pentanenitrile; N'-(4-Cyanobutyl)-N-(4-methoxybenzyl)-N'-methyl-N-2-pyridinyl-1,2-ethanediamine

Database IDs

• CAS Number: 109912-34-7
• PubChem SID: 162259194
• PubChem CID: 3290052

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.009647441
• LogD (pH = 7.4): 1.6492163
• Log P: 3.549696
• Molar Refractivity: 106.8574 cm^3
• Polarizability: 40.63129 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 11

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Yellow Oil