[2-(chloromethyl)-4-(dibenzylamino)phenyl]methanol hydrochloride

• ChemBase ID: 290043
• Molecular Formular: C22H23Cl2NO
• Molecular Mass: 388.33012
• Monoisotopic Mass: 387.11566972
• SMILES: OCc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1CCl.Cl
• Canonical SMILES: ClCc1cc(ccc1CO)N(Cc1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C22H22ClNO.ClH/c23-14-21-13-22(12-11-20(21)17-25)24(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19;/h1-13,25H,14-17H2;1H
• InChIKey: BZVKOMBJQAXYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(chloromethyl)-4-(dibenzylamino)phenyl]methanol hydrochloride
• IUPAC Traditional name: [2-(chloromethyl)-4-(dibenzylamino)phenyl]methanol hydrochloride
• Synonyms: (2-(Chloromethyl)-4-(dibenzylamino)phenyl)methanol hydrochloride

Database IDs

• CAS Number: 1260403-55-1
• PubChem SID: 180675574
• PubChem CID: 53260809

CALCULATED PROPERTIES

• Acid pKa: 15.069101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.349663
• LogD (pH = 7.4): 5.3501225
• Log P: 5.350128
• Molar Refractivity: 106.3946 cm^3
• Polarizability: 40.466957 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%