2-[(4-chlorophenyl)methoxy]ethan-1-amine

• ChemBase ID: 242412
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(Cl)ccc(cc1)COCCN
• Canonical SMILES: NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClNO/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
• InChIKey: PAYJTSGVVHLHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methoxy]ethan-1-amine
• IUPAC Traditional name: 2-[(4-chlorophenyl)methoxy]ethanamine
• Synonyms: 2-[(4-chlorophenyl)methoxy]ethan-1-amine; 2-[(4-chlorobenzyl)oxy]ethanamine

Database IDs

• CAS Number: 287179-98-0
• MDL Number: MFCD03942215
• PubChem SID: 164298322
• PubChem CID: 5151145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.326972
• LogD (pH = 7.4): -0.35093212
• Log P: 1.6560835
• Molar Refractivity: 50.3797 cm^3
• Polarizability: 19.92586 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%