3-[(ethylamino)methyl]phenol

• ChemBase ID: 118120
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(O)cccc1CNCC
• Canonical SMILES: CCNCc1cccc(c1)O
• InChI: InChI=1S/C9H13NO/c1-2-10-7-8-4-3-5-9(11)6-8/h3-6,10-11H,2,7H2,1H3
• InChIKey: TUMYKIYLRIVICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylamino)methyl]phenol
• IUPAC Traditional name: 3-[(ethylamino)methyl]phenol
• Synonyms: 3-[(Ethylamino)methyl]phenol

Database IDs

• CAS Number: 91239-98-4
• MDL Number: MFCD09931765
• PubChem SID: 162089752
• PubChem CID: 10057688

CALCULATED PROPERTIES

• Acid pKa: 8.898753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5447179
• LogD (pH = 7.4): -0.28124532
• Log P: 0.92680544
• Molar Refractivity: 46.0355 cm^3
• Polarizability: 17.992622 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.757

Product Information

• Purity: 95+%