3-(pentan-2-yloxy)aniline hydrochloride

• ChemBase ID: 286175
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1c(OC(CCC)C)cccc1N.Cl
• Canonical SMILES: CCCC(Oc1cccc(c1)N)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-5-9(2)13-11-7-4-6-10(12)8-11;/h4,6-9H,3,5,12H2,1-2H3;1H
• InChIKey: CSVUQOGLJYEHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yloxy)aniline hydrochloride
• IUPAC Traditional name: 3-(pentan-2-yloxy)aniline hydrochloride
• Synonyms: 3-(pentan-2-yloxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD21602737
• PubChem SID: 180671706
• PubChem CID: 73994825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7110422
• LogD (pH = 7.4): 2.7269163
• Log P: 2.7271225
• Molar Refractivity: 55.514 cm^3
• Polarizability: 21.365303 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%