2-(2-chloro-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 238345
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(cc(ccc1CCN)OC)Cl
• Canonical SMILES: NCCc1ccc(cc1Cl)OC
• InChI: InChI=1S/C9H12ClNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4-5,11H2,1H3
• InChIKey: SZQPCLQVRLLNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-4-methoxyphenyl)ethanamine
• Synonyms: 2-(2-chloro-4-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09031909
• PubChem SID: 164294255
• PubChem CID: 13643614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1724426
• LogD (pH = 7.4): -0.42097145
• Log P: 1.8340489
• Molar Refractivity: 50.5544 cm^3
• Polarizability: 19.84192 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%