1-benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 63984
• Molecular Formular: C21H25N
• Molecular Mass: 291.4299
• Monoisotopic Mass: 291.19869981
• SMILES: c1(CN2CC=C(CCCc3ccccc3)CC2)ccccc1
• Canonical SMILES: c1ccc(cc1)CCCC1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N/c1-3-8-19(9-4-1)12-7-13-20-14-16-22(17-15-20)18-21-10-5-2-6-11-21/h1-6,8-11,14H,7,12-13,15-18H2
• InChIKey: RJKHELOCNIIEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-benzyl-4-(3-phenylpropyl)-3,6-dihydro-2H-pyridine
• Synonyms: 1-Benzyl-4-(3-phenylpropyl)-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 70152-27-1
• MDL Number: MFCD18800726
• PubChem SID: 162029723
• PubChem CID: 18364720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1556783
• LogD (pH = 7.4): 3.8152535
• Log P: 5.269866
• Molar Refractivity: 95.8853 cm^3
• Polarizability: 37.115387 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%