4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile

C12H16N2O3 — CID 19069896

IUPAC4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
SMILESN#CCCCNCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,12,14-17H,1-2,6,8H2
InChIKeySKOHAUBATULDPY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.02
Rot. Bonds6

About 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile

4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile (PubChem CID 19069896) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
PubChem CID19069896
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
SMILESN#CCCCNCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O3/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,12,14-17H,1-2,6,8H2
InChIKeySKOHAUBATULDPY-UHFFFAOYSA-N
XLogP1.02
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
CID 19069897
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
4-[2-(6-aminohexylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 67587574
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 110176675
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile?
The IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile (CID 19069896) is 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile?
The canonical SMILES for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile is N#CCCCNCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile?
The InChIKey is SKOHAUBATULDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9/h3-4,7,12,14-17H,1-2,6,8H2.
What are the key properties of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile?
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile has a molecular weight of 236.27 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile is sourced from PubChem (CID 19069896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).