2-(4-chlorophenyl)-2-methoxyethan-1-amine

• ChemBase ID: 279507
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(ccc(cc1)Cl)C(OC)CN
• Canonical SMILES: NCC(c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C9H12ClNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,6,11H2,1H3
• InChIKey: UBRQWTFQGAAMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-methoxyethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-methoxyethanamine
• Synonyms: 2-(4-chlorophenyl)-2-methoxyethan-1-amine

Database IDs

• MDL Number: MFCD16062116
• PubChem SID: 164335417
• PubChem CID: 53276240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.19272
• LogD (pH = 7.4): 0.11021437
• Log P: 1.7158505
• Molar Refractivity: 50.0499 cm^3
• Polarizability: 19.925226 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%