1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride

C13H14Cl2N2O3 — CID 25067471

IUPAC1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CNc1ccncc1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3.2ClH/c16-11-2-1-9(7-12(11)17)13(18)8-15-10-3-5-14-6-4-10;;/h1-7,16-17H,8H2,(H,14,15);2*1H
InChIKeyPXBOPSZCVOANEQ-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.63
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride

1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride (PubChem CID 25067471) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride
PubChem CID25067471
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CNc1ccncc1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3.2ClH/c16-11-2-1-9(7-12(11)17)13(18)8-15-10-3-5-14-6-4-10;;/h1-7,16-17H,8H2,(H,14,15);2*1H
InChIKeyPXBOPSZCVOANEQ-UHFFFAOYSA-N
XLogP2.63
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
CID 54602396
1-(3,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)ethanone
CID 19824345
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
3,4-dihydroxybenzoic acid;pyridine
CID 139080161
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
2-anilino-1-(4-hydroxyphenyl)ethanone
CID 11379161
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride (CID 25067471) is 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride is Cl.Cl.O=C(CNc1ccncc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride?
The InChIKey is PXBOPSZCVOANEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.2ClH/c16-11-2-1-9(7-12(11)17)13(18)8-15-10-3-5-14-6-4-10;;/h1-7,16-17H,8H2,(H,14,15);2*1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride?
1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride has a molecular weight of 317.17 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride is sourced from PubChem (CID 25067471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).