(2-hydroxy-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propyl)dimethylamine hydrochloride

• ChemBase ID: 287487
• Molecular Formular: C20H28ClNO3
• Molecular Mass: 365.89422
• Monoisotopic Mass: 365.17577144
• SMILES: OC(COc1ccccc1CCc1cccc(OC)c1)CN(C)C.Cl
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1OCC(CN(C)C)O.Cl
• InChI: InChI=1S/C20H27NO3.ClH/c1-21(2)14-18(22)15-24-20-10-5-4-8-17(20)12-11-16-7-6-9-19(13-16)23-3;/h4-10,13,18,22H,11-12,14-15H2,1-3H3;1H
• InChIKey: YWZCEYHTWKUNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propyl)dimethylamine hydrochloride
• IUPAC Traditional name: (2-hydroxy-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propyl)dimethylamine hydrochloride
• Synonyms: 1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-ol hydrochloride

Database IDs

• CAS Number: 135261-74-4
• PubChem SID: 180673018
• PubChem CID: 3070705

CALCULATED PROPERTIES

• Acid pKa: 14.08025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5591682
• LogD (pH = 7.4): 2.26533
• Log P: 3.5825756
• Molar Refractivity: 97.3042 cm^3
• Polarizability: 38.00832 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%