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

• ChemBase ID: 286644
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(OC(CN)CC)c(Cl)cccc1
• Canonical SMILES: CCC(Oc1ccccc1Cl)CN
• InChI: InChI=1S/C10H14ClNO/c1-2-8(7-12)13-10-6-4-3-5-9(10)11/h3-6,8H,2,7,12H2,1H3
• InChIKey: QKADNCAHLNNHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06246391
• PubChem SID: 180672175
• PubChem CID: 61698893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4052675
• LogD (pH = 7.4): 0.6718641
• Log P: 2.5617328
• Molar Refractivity: 54.2186 cm^3
• Polarizability: 21.777529 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%