2-[3-(propan-2-yloxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 45289
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(OC(C)C)cc(ccc1)CCN.Cl
• Canonical SMILES: NCCc1cccc(c1)OC(C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(2)13-11-5-3-4-10(8-11)6-7-12;/h3-5,8-9H,6-7,12H2,1-2H3;1H
• InChIKey: SSUPQJBINKRRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)ethanamine hydrochloride
• Synonyms: [2-(3-Isopropoxyphenyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12195861
• PubChem SID: 162050052
• PubChem CID: 44229289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0050839
• LogD (pH = 7.4): -0.28010735
• Log P: 2.0033872
• Molar Refractivity: 54.917 cm^3
• Polarizability: 21.682055 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false