1-[(1-aminobutan-2-yl)oxy]-2-methylbenzene hydrochloride

• ChemBase ID: 235249
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(OC(CN)CC)c(C)cccc1.Cl
• Canonical SMILES: CCC(Oc1ccccc1C)CN.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-10(8-12)13-11-7-5-4-6-9(11)2;/h4-7,10H,3,8,12H2,1-2H3;1H
• InChIKey: AODXWZXXPNBZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminobutan-2-yl)oxy]-2-methylbenzene hydrochloride
• IUPAC Traditional name: 1-[(1-aminobutan-2-yl)oxy]-2-methylbenzene hydrochloride
• Synonyms: 1-[(1-aminobutan-2-yl)oxy]-2-methylbenzene hydrochloride

Database IDs

• MDL Number: MFCD22056386
• PubChem SID: 164291159
• PubChem CID: 71755464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49589494
• LogD (pH = 7.4): 0.5812139
• Log P: 2.4711096
• Molar Refractivity: 54.455 cm^3
• Polarizability: 21.684721 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%