4-(oxan-2-ylmethoxy)aniline hydrochloride

• ChemBase ID: 143977
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1cc(ccc1N)OCC1CCCCO1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCC1CCCCO1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12;/h4-7,12H,1-3,8-9,13H2;1H
• InChIKey: IGOUSOFFSYKTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-ylmethoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(oxan-2-ylmethoxy)aniline hydrochloride
• Synonyms: 4-(Tetrahydro-2H-pyran-2-ylmethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD13031901
• PubChem SID: 162238194
• PubChem CID: 45926160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7246133
• LogD (pH = 7.4): 1.8479799
• Log P: 1.8498063
• Molar Refractivity: 60.0773 cm^3
• Polarizability: 23.154774 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H18ClNO2

DETAILS

Sigma Aldrich - CBR00762

Other Notes
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Legal Information
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