[(5-chloro-2-methoxyphenyl)methyl](methyl)amine

• ChemBase ID: 250437
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(ccc(c1)Cl)OC)CNC
• Canonical SMILES: CNCc1cc(Cl)ccc1OC
• InChI: InChI=1S/C9H12ClNO/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5,11H,6H2,1-2H3
• InChIKey: ASUJZJIMEXXDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(5-chloro-2-methoxyphenyl)methyl](methyl)amine
• Synonyms: (5-chloro-2-methoxybenzyl)methylamine; N-(5-chloro-2-methoxybenzyl)-N-methylamine

Database IDs

• CAS Number: 823188-85-8
• MDL Number: MFCD07345534
• PubChem SID: 164306347
• PubChem CID: 4723324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0252607
• LogD (pH = 7.4): 0.49459627
• Log P: 1.9779681
• Molar Refractivity: 50.574 cm^3
• Polarizability: 19.90659 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%