4-[(1-aminopropan-2-yl)oxy]-1,2-dimethylbenzene hydrochloride

• ChemBase ID: 15340
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1c(c(cc(c1)OC(CN)C)C)C.Cl
• Canonical SMILES: NCC(Oc1ccc(c(c1)C)C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-8-4-5-11(6-9(8)2)13-10(3)7-12;/h4-6,10H,7,12H2,1-3H3;1H
• InChIKey: IISKNLLZJKSWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-aminopropan-2-yl)oxy]-1,2-dimethylbenzene hydrochloride
• IUPAC Traditional name: 4-[(1-aminopropan-2-yl)oxy]-1,2-dimethylbenzene hydrochloride
• Synonyms: 2-(3,4-Dimethylphenoxy)-1-propanamine hydrochloride

Database IDs

• MDL Number: MFCD08720552
• PubChem SID: 160978647
• PubChem CID: 17169739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50614333
• LogD (pH = 7.4): 0.56460464
• Log P: 2.4620085
• Molar Refractivity: 54.9722 cm^3
• Polarizability: 21.603298 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false