1-(2-aminoethoxy)-4-(2-phenylpropan-2-yl)benzene hydrochloride

• ChemBase ID: 55014
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: C(c1ccc(cc1)OCCN)(c1ccccc1)(C)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-17(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-13-12-18;/h3-11H,12-13,18H2,1-2H3;1H
• InChIKey: HTTQZYJSFAMGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-(2-phenylpropan-2-yl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-(2-phenylpropan-2-yl)benzene hydrochloride
• Synonyms: {2-[4-(1-Methyl-1-phenylethyl)phenoxy]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD01332419
• PubChem SID: 162059777
• PubChem CID: 2973523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7358531
• LogD (pH = 7.4): 1.8414913
• Log P: 3.6974509
• Molar Refractivity: 89.7263 cm^3
• Polarizability: 31.314491 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