5-methoxy-2-(prop-2-en-1-yl)aniline

• ChemBase ID: 50333
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(cc(ccc1CC=C)OC)N
• Canonical SMILES: C=CCc1ccc(cc1N)OC
• InChI: InChI=1S/C10H13NO/c1-3-4-8-5-6-9(12-2)7-10(8)11/h3,5-7H,1,4,11H2,2H3
• InChIKey: WRKQDFIPCZIWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 5-methoxy-2-(prop-2-en-1-yl)aniline
• Synonyms: 2-Allyl-5-methoxyaniline

Database IDs

• MDL Number: MFCD13562934
• PubChem SID: 162055096
• PubChem CID: 11309692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0822167
• LogD (pH = 7.4): 2.0851815
• Log P: 2.0852194
• Molar Refractivity: 51.5089 cm^3
• Polarizability: 19.280655 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