1-(2-aminoethoxy)-2-benzylbenzene hydrochloride

• ChemBase ID: 55015
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(Cc2ccccc2)c(OCCN)cccc1.Cl
• Canonical SMILES: NCCOc1ccccc1Cc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c16-10-11-17-15-9-5-4-8-14(15)12-13-6-2-1-3-7-13;/h1-9H,10-12,16H2;1H
• InChIKey: GSAOMGRRQCNAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-benzylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-benzylbenzene hydrochloride
• Synonyms: [2-(2-Benzylphenoxy)ethyl]amine hydrochloride; 2-(2-Benzylphenoxy)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD01220600
• PubChem SID: 162059778
• PubChem CID: 2876679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14878795
• LogD (pH = 7.4): 1.2544316
• Log P: 3.1103847
• Molar Refractivity: 70.2082 cm^3
• Polarizability: 27.625195 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false