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

• ChemBase ID: 236458
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1c(OC(CN)CC)cccc1Cl.Cl
• Canonical SMILES: CCC(Oc1cccc(c1)Cl)CN.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-2-9(7-12)13-10-5-3-4-8(11)6-10;/h3-6,9H,2,7,12H2,1H3;1H
• InChIKey: MXMBEZMNPZJFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196592
• PubChem SID: 164292368
• PubChem CID: 71755716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4052726
• LogD (pH = 7.4): 0.671831
• Log P: 2.5617328
• Molar Refractivity: 54.2186 cm^3
• Polarizability: 21.759777 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%