3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one

C12H15NO2 — CID 116607002

IUPAC3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-11(13)12(15)8-9-4-6-10(14)7-5-9/h2,4-7,11,14H,1,3,8,13H2
InChIKeyWJIUGSHZQFTJBP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.41
Rot. Bonds5

About 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one

3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one (PubChem CID 116607002) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
PubChem CID116607002
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-11(13)12(15)8-9-4-6-10(14)7-5-9/h2,4-7,11,14H,1,3,8,13H2
InChIKeyWJIUGSHZQFTJBP-UHFFFAOYSA-N
XLogP1.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-fluorophenyl)hex-5-en-2-one
CID 116606869
2-amino-N-[(4-hydroxyphenyl)methyl]pent-4-enamide
CID 114332131
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
CID 116606800
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
(1R)-1-amino-3-(4-hydroxyphenyl)-1-phenylpropan-2-one
CID 104891138
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977
5-amino-1-phenyloct-7-en-4-one
CID 116606858
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one (CID 116607002) is 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one?
The InChIKey is WJIUGSHZQFTJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-11(13)12(15)8-9-4-6-10(14)7-5-9/h2,4-7,11,14H,1,3,8,13H2.
What are the key properties of 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one?
3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one is sourced from PubChem (CID 116607002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).