4-[(2-methylprop-2-en-1-yl)oxy]aniline hydrochloride

• ChemBase ID: 54758
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(=C)(COc1ccc(N)cc1)C.Cl
• Canonical SMILES: CC(=C)COc1ccc(cc1)N.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(2)7-12-10-5-3-9(11)4-6-10;/h3-6H,1,7,11H2,2H3;1H
• InChIKey: HNYJPTYRAKXCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylprop-2-en-1-yl)oxy]aniline hydrochloride
• IUPAC Traditional name: 4-[(2-methylprop-2-en-1-yl)oxy]aniline hydrochloride
• Synonyms: {4-[(2-Methyl-2-propen-1-yl)oxy]phenyl}amine hydrochloride

Database IDs

• MDL Number: MFCD08134356
• PubChem SID: 162059521
• PubChem CID: 16641306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8083199
• LogD (pH = 7.4): 1.9589523
• Log P: 1.9612597
• Molar Refractivity: 50.6663 cm^3
• Polarizability: 19.282242 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false