[(4-chlorophenyl)methyl][(4-ethynylphenyl)methyl]amine

• ChemBase ID: 289089
• Molecular Formular: C16H14ClN
• Molecular Mass: 255.74206
• Monoisotopic Mass: 255.08147713
• SMILES: C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN/c1-2-13-3-5-14(6-4-13)11-18-12-15-7-9-16(17)10-8-15/h1,3-10,18H,11-12H2
• InChIKey: QQGFAHGQTBVPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl][(4-ethynylphenyl)methyl]amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl][(4-ethynylphenyl)methyl]amine
• Synonyms: N-(4-Chlorobenzyl)-1-(4-ethynylphenyl)methanamine

Database IDs

• CAS Number: 1049809-94-0
• MDL Number: MFCD18382542
• PubChem SID: 180674620
• PubChem CID: 45276420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99171805
• LogD (pH = 7.4): 2.4906194
• Log P: 4.0109477
• Molar Refractivity: 73.8957 cm^3
• Polarizability: 29.591196 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%