4-[(ethylamino)methyl]phenol hydrochloride

• ChemBase ID: 266759
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(ccc(cc1)CNCC)O.Cl
• Canonical SMILES: CCNCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-2-10-7-8-3-5-9(11)6-4-8;/h3-6,10-11H,2,7H2,1H3;1H
• InChIKey: PYRBABFACVYJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-[(ethylamino)methyl]phenol hydrochloride
• Synonyms: 4-[(ethylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD16040051
• PubChem SID: 164322669
• PubChem CID: 47002822

CALCULATED PROPERTIES

• Acid pKa: 9.06417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6013591
• LogD (pH = 7.4): -0.5902066
• Log P: 0.7761767
• Molar Refractivity: 46.0355 cm^3
• Polarizability: 17.99259 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%