1-(4-chlorophenyl)-1-methoxypropan-2-amine hydrochloride

• ChemBase ID: 276165
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(C(C(N)C)OC)ccc(cc1)Cl.Cl
• Canonical SMILES: COC(c1ccc(cc1)Cl)C(N)C.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-7(12)10(13-2)8-3-5-9(11)6-4-8;/h3-7,10H,12H2,1-2H3;1H
• InChIKey: SIMYVRFZPAAGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1-methoxypropan-2-amine hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-1-methoxypropan-2-amine hydrochloride
• Synonyms: 1-(4-chlorophenyl)-1-methoxypropan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD19686240
• PubChem SID: 164332075
• PubChem CID: 54594036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8249873
• LogD (pH = 7.4): 0.30124658
• Log P: 2.1324255
• Molar Refractivity: 54.4687 cm^3
• Polarizability: 21.765753 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%