{4-[(ethylamino)methyl]phenyl}boronic acid

• ChemBase ID: 180557
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: c1(ccc(cc1)CNCC)B(O)O
• Canonical SMILES: CCNCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H14BNO2/c1-2-11-7-8-3-5-9(6-4-8)10(12)13/h3-6,11-13H,2,7H2,1H3
• InChIKey: RSIXLUCTTTWYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(ethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(ethylamino)methyl]phenylboronic acid
• Synonyms: 4-Ethylaminomethyl-phenylboronic acid

Database IDs

• PubChem SID: 164236467
• PubChem CID: 46785570

CALCULATED PROPERTIES

• Acid pKa: 8.486148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.928297
• LogD (pH = 7.4): -0.5375945
• Log P: 0.40692785
• Molar Refractivity: 48.6001 cm^3
• Polarizability: 20.584942 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true