4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate

C21H26N4O4S — CID 88819342

IUPAC4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
SMILESCCN(CCOS(=O)(=O)O)c1cccc(C)c1.Cc1cc(N)c(C#N)c(C)c1C#N
InChIInChI=1S/C11H17NO4S.C10H9N3/c1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-6-3-10(13)9(5-12)7(2)8(6)4-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3H,13H2,1-2H3
InChIKeyIFSHLBBLYQILAI-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.27
Rot. Bonds6

About 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate

4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate (PubChem CID 88819342) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate.

Molecular Properties

Compound Name4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
PubChem CID88819342
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
SMILESCCN(CCOS(=O)(=O)O)c1cccc(C)c1.Cc1cc(N)c(C#N)c(C)c1C#N
InChIInChI=1S/C11H17NO4S.C10H9N3/c1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-6-3-10(13)9(5-12)7(2)8(6)4-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3H,13H2,1-2H3
InChIKeyIFSHLBBLYQILAI-UHFFFAOYSA-N
XLogP3.27
TPSA140.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
2-[2-(N-ethyl-3-methylanilino)ethoxy]benzonitrile
CID 61076936
hydrazinyl 3-(N-ethyl-3-methylanilino)propanoate
CID 66337672
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N-ethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54163306
2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
CID 158552247
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
3-(N-ethyl-3-methylanilino)propanethioamide
CID 39160770

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate?
The IUPAC name of 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate (CID 88819342) is 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate.
What is the SMILES notation for 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate?
The canonical SMILES for 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate is CCN(CCOS(=O)(=O)O)c1cccc(C)c1.Cc1cc(N)c(C#N)c(C)c1C#N.
What is the InChIKey of 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate?
The InChIKey is IFSHLBBLYQILAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S.C10H9N3/c1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-6-3-10(13)9(5-12)7(2)8(6)4-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3H,13H2,1-2H3.
What are the key properties of 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate?
4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate has a molecular weight of 430.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate is sourced from PubChem (CID 88819342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).