1-[(1-aminobutan-2-yl)oxy]-3-methylbenzene hydrochloride

• ChemBase ID: 235214
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(OC(CN)CC)cc(ccc1)C.Cl
• Canonical SMILES: CCC(Oc1cccc(c1)C)CN.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-10(8-12)13-11-6-4-5-9(2)7-11;/h4-7,10H,3,8,12H2,1-2H3;1H
• InChIKey: WRCKWSHVOPZZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminobutan-2-yl)oxy]-3-methylbenzene hydrochloride
• IUPAC Traditional name: 1-[(1-aminobutan-2-yl)oxy]-3-methylbenzene hydrochloride
• Synonyms: 1-[(1-aminobutan-2-yl)oxy]-3-methylbenzene hydrochloride

Database IDs

• MDL Number: MFCD22056379
• PubChem SID: 164291124
• PubChem CID: 71755455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49589592
• LogD (pH = 7.4): 0.5812075
• Log P: 2.4711096
• Molar Refractivity: 54.455 cm^3
• Polarizability: 21.683847 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%