2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol

C17H20FNO2 — CID 63010168

IUPAC2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
SMILESCC(Cc1ccc(F)cc1)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C17H20FNO2/c1-11(9-13-3-5-14(18)6-4-13)19-12(2)16-10-15(20)7-8-17(16)21/h3-8,10-12,19-21H,9H2,1-2H3
InChIKeyJFNWTHYUMCNODH-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.52
Rot. Bonds5

About 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol

2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol (PubChem CID 63010168) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
PubChem CID63010168
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
SMILESCC(Cc1ccc(F)cc1)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C17H20FNO2/c1-11(9-13-3-5-14(18)6-4-13)19-12(2)16-10-15(20)7-8-17(16)21/h3-8,10-12,19-21H,9H2,1-2H3
InChIKeyJFNWTHYUMCNODH-UHFFFAOYSA-N
XLogP3.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[1-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]phenol
CID 154866336
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
N-[1-(2,5-dimethylphenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63463078
4-[1-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenol
CID 63008181
5-fluoro-2-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]phenol
CID 63067487
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63008182
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
CID 113429362
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine
CID 63008352
1-(4-fluorophenyl)-N-(1-thiophen-3-ylethyl)propan-2-amine
CID 63008178
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol (CID 63010168) is 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol is CC(Cc1ccc(F)cc1)NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol?
The InChIKey is JFNWTHYUMCNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-11(9-13-3-5-14(18)6-4-13)19-12(2)16-10-15(20)7-8-17(16)21/h3-8,10-12,19-21H,9H2,1-2H3.
What are the key properties of 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol?
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol has a molecular weight of 289.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 63010168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).