1-(4-chlorophenyl)-3-methoxypropan-1-amine hydrochloride

• ChemBase ID: 238236
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(ccc(cc1)Cl)C(N)CCOC.Cl
• Canonical SMILES: COCCC(c1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-13-7-6-10(12)8-2-4-9(11)5-3-8;/h2-5,10H,6-7,12H2,1H3;1H
• InChIKey: PPIGRQMXGFAAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methoxypropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-methoxypropan-1-amine hydrochloride
• Synonyms: 1-(4-chlorophenyl)-3-methoxypropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22375359
• PubChem SID: 164294146
• PubChem CID: 71756127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.224419
• LogD (pH = 7.4): -0.39917263
• Log P: 1.7758102
• Molar Refractivity: 54.9153 cm^3
• Polarizability: 21.767744 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%