chloro({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

• ChemBase ID: 164437
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1ccc(c(c1)C(OCCNCl)c1ccccc1)C
• Canonical SMILES: ClNCCOC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C16H18ClNO/c1-13-7-5-6-10-15(13)16(19-12-11-18-17)14-8-3-2-4-9-14/h2-10,16,18H,11-12H2,1H3
• InChIKey: SLDYVEHGFAQANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine
• IUPAC Traditional name: chloro({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine
• Synonyms: 1-[(2-Chloroethoxy)phenylmethyl]-2-methylbenzene; 2-Chloroethyl o-Methyl-α-phenylbenzyl Ether; 2-Chloro(methylphenyl)phenylmethoxy Ethane Ether

Database IDs

• CAS Number: 22135-59-7
• PubChem SID: 162258572
• PubChem CID: 71314769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.222079
• LogD (pH = 7.4): 4.2237144
• Log P: 4.2237353
• Molar Refractivity: 90.728 cm^3
• Polarizability: 31.232643 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: Brownish Liquid

DETAILS

Toronto Research Chemicals - C369330

A therapeutically active diphenhydramine analog.