3-[1-(ethylamino)ethyl]phenol hydrobromide

• ChemBase ID: 257496
• Molecular Formular: C10H16BrNO
• Molecular Mass: 246.14414
• Monoisotopic Mass: 245.04152614
• SMILES: c1(cc(O)ccc1)C(NCC)C.Br
• Canonical SMILES: CCNC(c1cccc(c1)O)C.Br
• InChI: InChI=1S/C10H15NO.BrH/c1-3-11-8(2)9-5-4-6-10(12)7-9;/h4-8,11-12H,3H2,1-2H3;1H
• InChIKey: KVLACKHUCKKTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(ethylamino)ethyl]phenol hydrobromide
• IUPAC Traditional name: 3-[1-(ethylamino)ethyl]phenol hydrobromide
• Synonyms: 3-[1-(ethylamino)ethyl]phenol hydrobromide

Database IDs

• MDL Number: MFCD11505460
• PubChem SID: 164313406
• PubChem CID: 43810704

CALCULATED PROPERTIES

• Acid pKa: 8.923569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1442345
• LogD (pH = 7.4): 0.06405796
• Log P: 1.2861619
• Molar Refractivity: 50.4543 cm^3
• Polarizability: 19.838148 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%