3-(methoxymethyl)aniline

• ChemBase ID: 255462
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1c(N)cccc1COC
• Canonical SMILES: COCc1cccc(c1)N
• InChI: InChI=1S/C8H11NO/c1-10-6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
• InChIKey: IRMGVBTVFRYBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)aniline
• IUPAC Traditional name: 3-(methoxymethyl)aniline
• Synonyms: 3-(methoxymethyl)aniline

Database IDs

• CAS Number: 53473-83-9
• MDL Number: MFCD06804494
• PubChem SID: 164311372
• PubChem CID: 13042032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99641186
• LogD (pH = 7.4): 1.0197902
• Log P: 1.0200965
• Molar Refractivity: 42.3255 cm^3
• Polarizability: 15.84064 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%