[(2-chlorophenyl)methyl][2-(3-methylphenoxy)butyl]amine

• ChemBase ID: 28779
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(Cl)cccc1)CNCC(Oc1cc(ccc1)C)CC
• Canonical SMILES: CCC(Oc1cccc(c1)C)CNCc1ccccc1Cl
• InChI: InChI=1S/C18H22ClNO/c1-3-16(21-17-9-6-7-14(2)11-17)13-20-12-15-8-4-5-10-18(15)19/h4-11,16,20H,3,12-13H2,1-2H3
• InChIKey: SAUVEBVPHLEDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][2-(3-methylphenoxy)butyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][2-(3-methylphenoxy)butyl]amine
• Synonyms: N-(2-Chlorobenzyl)-2-(3-methylphenoxy)-1-butanamine

Database IDs

• MDL Number: MFCD10687495
• PubChem SID: 160992086
• PubChem CID: 46736138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.299266
• LogD (pH = 7.4): 3.8918269
• Log P: 5.232208
• Molar Refractivity: 88.647 cm^3
• Polarizability: 34.97513 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false