4-(oxolan-2-ylmethoxy)aniline hydrochloride

• ChemBase ID: 259621
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: O1C(COc2ccc(N)cc2)CCC1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCC1CCCO1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;/h3-6,11H,1-2,7-8,12H2;1H
• InChIKey: VTQVAIWQSSAQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)aniline hydrochloride
• Synonyms: 4-(oxolan-2-ylmethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD11858110
• PubChem SID: 164315531
• PubChem CID: 42937282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2733272
• LogD (pH = 7.4): 1.4032977
• Log P: 1.4052377
• Molar Refractivity: 55.4763 cm^3
• Polarizability: 21.313473 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%