4-(2-aminoethyl)-2-ethylphenol

• ChemBase ID: 4997
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(C)c1c(ccc(CCN)c1)O
• Canonical SMILES: NCCc1ccc(c(c1)CC)O
• InChI: InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
• InChIKey: LDAFQVRTSOETPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-2-ethylphenol
• IUPAC Traditional name: 4-(2-aminoethyl)-2-ethylphenol
• Synonyms: 4-(2-aminoethyl)-2-ethylphenol

Database IDs

• PubChem SID: 160968429; 99443817
• PubChem CID: 24748050

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.635544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9690031
• LogD (pH = 7.4): -0.28246608
• Log P: 1.7144965
• Molar Refractivity: 50.9095 cm^3
• Polarizability: 19.681934 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.99
• LOG S: -1.89
• Solubility (Water): 2.12e+00 g/l

DETAILS

DrugBank - DB07346

Drug information: experimental