{3-[(2-ethoxyethoxy)methyl]phenyl}methanamine

• ChemBase ID: 257750
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1c(CN)cccc1COCCOCC
• Canonical SMILES: CCOCCOCc1cccc(c1)CN
• InChI: InChI=1S/C12H19NO2/c1-2-14-6-7-15-10-12-5-3-4-11(8-12)9-13/h3-5,8H,2,6-7,9-10,13H2,1H3
• InChIKey: UMFOCJNRSNMLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-ethoxyethoxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(2-ethoxyethoxy)methyl]phenyl}methanamine
• Synonyms: 1-{3-[(2-ethoxyethoxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09810240
• PubChem SID: 164313660
• PubChem CID: 20119460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7002169
• LogD (pH = 7.4): -0.7373402
• Log P: 1.2846234
• Molar Refractivity: 61.8906 cm^3
• Polarizability: 24.28207 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%