[(4-chlorophenyl)methyl](2-methoxyethyl)amine

• ChemBase ID: 29186
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(Cl)ccc(cc1)CNCCOC
• Canonical SMILES: COCCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClNO/c1-13-7-6-12-8-9-2-4-10(11)5-3-9/h2-5,12H,6-8H2,1H3
• InChIKey: YAKIFYDDSQOBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](2-methoxyethyl)amine
• Synonyms: N-(4-Chlorobenzyl)-2-methoxy-1-ethanamine; (4-chlorobenzyl)(2-methoxyethyl)amine

Database IDs

• CAS Number: 827328-39-2
• MDL Number: MFCD05863673
• PubChem SID: 160992493
• PubChem CID: 3862703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94744444
• LogD (pH = 7.4): 0.52703714
• Log P: 2.0886638
• Molar Refractivity: 55.1543 cm^3
• Polarizability: 21.768196 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false