2-[4-(4-methoxyphenoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 243287
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: O(c1ccc(cc1)OC)c1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C15H17NO2.ClH/c1-17-13-6-8-15(9-7-13)18-14-4-2-12(3-5-14)10-11-16;/h2-9H,10-11,16H2,1H3;1H
• InChIKey: XXBIRCVTBMPSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(4-methoxyphenoxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4-(4-methoxyphenoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578639
• PubChem SID: 164299197
• PubChem CID: 71757216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28029695
• LogD (pH = 7.4): 0.41425982
• Log P: 2.7302914
• Molar Refractivity: 71.9904 cm^3
• Polarizability: 28.31972 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.45

Product Information

• Purity: 95%