2-(3-chloro-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 50248
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(ccc(c1)CCN)OC)Cl
• Canonical SMILES: NCCc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H12ClNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
• InChIKey: RRYLJVQKSZWVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-chloro-4-methoxyphenyl)ethanamine
• Synonyms: 3-Chloro-4-methoxyphenethylamine

Database IDs

• CAS Number: 7569-87-1
• MDL Number: MFCD00996131
• PubChem SID: 162055011
• PubChem CID: 2757644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1760131
• LogD (pH = 7.4): -0.4736764
• Log P: 1.8340489
• Molar Refractivity: 50.5544 cm^3
• Polarizability: 19.858473 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false