[2-(4-chlorophenoxy)ethyl](methyl)amine

• ChemBase ID: 233302
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(Cl)ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClNO/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3
• InChIKey: RGLUIFRWIKUDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-chlorophenoxy)ethyl](methyl)amine
• Synonyms: N-[2-(4-chlorophenoxy)ethyl]-N-methylamine

Database IDs

• CAS Number: 65686-13-7
• MDL Number: MFCD00018645
• PubChem SID: 164289212
• PubChem CID: 295966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1181715
• LogD (pH = 7.4): -0.025565604
• Log P: 2.0552158
• Molar Refractivity: 50.0504 cm^3
• Polarizability: 19.91036 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%