2-propoxyaniline

• ChemBase ID: 31461
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(OCCC)cccc1)N
• Canonical SMILES: CCCOc1ccccc1N
• InChI: InChI=1S/C9H13NO/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
• InChIKey: AXXYMKMFXNCXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxyaniline
• IUPAC Traditional name: 2-propoxyaniline
• Synonyms: 2-Propoxy-phenylamine

Database IDs

• MDL Number: MFCD00628992
• PubChem SID: 160994768
• PubChem CID: 2113432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8285884
• LogD (pH = 7.4): 1.8654875
• Log P: 1.865979
• Molar Refractivity: 46.4942 cm^3
• Polarizability: 17.675875 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