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

C14H18N2O7 — CID 19069897

IUPAC4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
SMILESN#CCCCNCC(O)c1ccc(O)c(O)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O3.C2H2O4/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9;3-1(4)2(5)6/h3-4,7,12,14-17H,1-2,6,8H2;(H,3,4)(H,5,6)
InChIKeyDNZXIGWGFQDZNT-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.18
Rot. Bonds6

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

4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid (PubChem CID 19069897) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
PubChem CID19069897
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
SMILESN#CCCCNCC(O)c1ccc(O)c(O)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O3.C2H2O4/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9;3-1(4)2(5)6/h3-4,7,12,14-17H,1-2,6,8H2;(H,3,4)(H,5,6)
InChIKeyDNZXIGWGFQDZNT-UHFFFAOYSA-N
XLogP0.18
TPSA171.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile
CID 19069896
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
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-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
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
5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
CID 21314019
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid?
The IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid (CID 19069897) is 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid.
What is the SMILES notation for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid?
The canonical SMILES for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid is N#CCCCNCC(O)c1ccc(O)c(O)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid?
The InChIKey is DNZXIGWGFQDZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C2H2O4/c13-5-1-2-6-14-8-12(17)9-3-4-10(15)11(16)7-9;3-1(4)2(5)6/h3-4,7,12,14-17H,1-2,6,8H2;(H,3,4)(H,5,6).
What are the key properties of 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid?
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid has a molecular weight of 326.31 g/mol, XLogP of 0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid is sourced from PubChem (CID 19069897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).