1-(2-aminoethoxy)-2-benzyl-4-chlorobenzene hydrochloride

• ChemBase ID: 55029
• Molecular Formular: C15H17Cl2NO
• Molecular Mass: 298.20758
• Monoisotopic Mass: 297.06871953
• SMILES: c1(c(ccc(c1)Cl)OCCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCOc1ccc(cc1Cc1ccccc1)Cl.Cl
• InChI: InChI=1S/C15H16ClNO.ClH/c16-14-6-7-15(18-9-8-17)13(11-14)10-12-4-2-1-3-5-12;/h1-7,11H,8-10,17H2;1H
• InChIKey: BMTBQYDTCVRFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-benzyl-4-chlorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-benzyl-4-chlorobenzene hydrochloride
• Synonyms: [2-(2-Benzyl-4-chlorophenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD19442223
• PubChem SID: 162059792
• PubChem CID: 46786060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75283265
• LogD (pH = 7.4): 1.8584763
• Log P: 3.7144294
• Molar Refractivity: 75.013 cm^3
• Polarizability: 29.433151 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false