5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol

C12H17NO2 — CID 107707220

IUPAC5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol
SMILESC=CC(C)NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO2/c1-4-8(2)13-9(3)10-5-11(14)7-12(15)6-10/h4-9,13-15H,1H2,2-3H3
InChIKeyFMTJGIHKPDCAJQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.32
Rot. Bonds4

About 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol

5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol (PubChem CID 107707220) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol
PubChem CID107707220
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol
SMILESC=CC(C)NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO2/c1-4-8(2)13-9(3)10-5-11(14)7-12(15)6-10/h4-9,13-15H,1H2,2-3H3
InChIKeyFMTJGIHKPDCAJQ-UHFFFAOYSA-N
XLogP2.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
CID 115728047
5-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]benzene-1,3-diol
CID 107706948
2-[1-(3,5-dihydroxyphenyl)ethylamino]propanamide
CID 107705454
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
CID 115727846
5-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzene-1,3-diol
CID 106348788
5-[1-(2,2-dimethylhydrazinyl)ethyl]benzene-1,3-diol
CID 107707064
5-[1-(1-cyclohexylethylamino)ethyl]benzene-1,3-diol
CID 107706461
5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol
CID 107706929
5-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107706935
5-[1-[(1-methoxy-3-methylbutan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107706656
5-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107706906
ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
CID 107706335

Frequently Asked Questions

What is the IUPAC name of 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol (CID 107707220) is 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol is C=CC(C)NC(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is FMTJGIHKPDCAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-8(2)13-9(3)10-5-11(14)7-12(15)6-10/h4-9,13-15H,1H2,2-3H3.
What are the key properties of 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol?
5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 207.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(but-3-en-2-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107707220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).