2-(3-chlorophenyl)-2-methoxyethan-1-amine hydrochloride

• ChemBase ID: 283265
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(cc(Cl)ccc1)C(OC)CN.Cl
• Canonical SMILES: COC(c1cccc(c1)Cl)CN.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-12-9(6-11)7-3-2-4-8(10)5-7;/h2-5,9H,6,11H2,1H3;1H
• InChIKey: UUUYBXUSFUNBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-methoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-methoxyethanamine hydrochloride
• Synonyms: 2-(3-chlorophenyl)-2-methoxyethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20501967
• PubChem SID: 180668796
• PubChem CID: 54595697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1890982
• LogD (pH = 7.4): 0.123702854
• Log P: 1.7158505
• Molar Refractivity: 50.0499 cm^3
• Polarizability: 19.92605 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%