3-[(2-methylprop-2-en-1-yl)oxy]aniline

• ChemBase ID: 268965
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=C)(COc1cc(N)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)N
• InChI: InChI=1S/C10H13NO/c1-8(2)7-12-10-5-3-4-9(11)6-10/h3-6H,1,7,11H2,2H3
• InChIKey: VYMJSMCCRLTQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]aniline
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]aniline
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]aniline

Database IDs

• CAS Number: 107268-37-1
• MDL Number: MFCD06801092
• PubChem SID: 164324875
• PubChem CID: 16641308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9465362
• LogD (pH = 7.4): 1.9610711
• Log P: 1.9612597
• Molar Refractivity: 50.6663 cm^3
• Polarizability: 19.28346 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%