3-(ethoxymethyl)aniline

• ChemBase ID: 268312
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(N)cccc1COCC
• Canonical SMILES: CCOCc1cccc(c1)N
• InChI: InChI=1S/C9H13NO/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6H,2,7,10H2,1H3
• InChIKey: JBZBRGJVPVQYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06804495
• PubChem SID: 164324222
• PubChem CID: 23005457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3523108
• LogD (pH = 7.4): 1.376586
• Log P: 1.3769046
• Molar Refractivity: 47.0741 cm^3
• Polarizability: 17.685385 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%