3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]benzonitrile hydrochloride

• ChemBase ID: 246842
• Molecular Formular: C19H19ClN2O
• Molecular Mass: 326.81996
• Monoisotopic Mass: 326.11859092
• SMILES: N#Cc1cc(COc2ccc(C3=CCNCC3)cc2)ccc1.Cl
• Canonical SMILES: N#Cc1cccc(c1)COc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C19H18N2O.ClH/c20-13-15-2-1-3-16(12-15)14-22-19-6-4-17(5-7-19)18-8-10-21-11-9-18;/h1-8,12,21H,9-11,14H2;1H
• InChIKey: ICZODQDQJXOREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]benzonitrile hydrochloride
• IUPAC Traditional name: 3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]benzonitrile hydrochloride
• Synonyms: 3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]benzonitrile hydrochloride

Database IDs

• PubChem SID: 164302752
• PubChem CID: 71758085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20349981
• LogD (pH = 7.4): 1.2168479
• Log P: 3.39027
• Molar Refractivity: 88.9724 cm^3
• Polarizability: 34.138653 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.359

Product Information

• Purity: 95%