[(2-chlorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl})amine

• ChemBase ID: 28782
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(Cl)cccc1)CNCc1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)CNCc1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClNO/c1-14(2)13-21-17-9-7-15(8-10-17)11-20-12-16-5-3-4-6-18(16)19/h3-10,14,20H,11-13H2,1-2H3
• InChIKey: MZMKRMJJYZMUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl})amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl})amine
• Synonyms: (2-Chlorophenyl)-N-(4-isobutoxybenzyl)methanamine

Database IDs

• MDL Number: MFCD10687497
• PubChem SID: 160992089
• PubChem CID: 28307929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.29879
• LogD (pH = 7.4): 4.019581
• Log P: 4.9467444
• Molar Refractivity: 88.9308 cm^3
• Polarizability: 35.04929 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false