1-(2-propoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 32175
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(c(OCCC)cccc1)C(N)C.Cl
• Canonical SMILES: CCCOc1ccccc1C(N)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-8-13-11-7-5-4-6-10(11)9(2)12;/h4-7,9H,3,8,12H2,1-2H3;1H
• InChIKey: JMVOQDPFYGVVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-propoxyphenyl)ethanamine hydrochloride
• Synonyms: 1-(2-Propoxyphenyl)-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11226475
• PubChem SID: 160995482
• PubChem CID: 25049762

CALCULATED PROPERTIES

• Polarizability: 21.758806 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.710146
• LogD (pH = 7.4): 0.46090534
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false