4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid

C16H22N2O4S — CID 67612326

IUPAC4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
SMILESCc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.O=S(=O)(O)O
InChIInChI=1S/C16H20N2.H2O4S/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;1-5(2,3)4/h5-8H,17-18H2,1-4H3;(H2,1,2,3,4)
InChIKeyVJSXOBXXVSDFKR-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.10
Rot. Bonds1

About 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid

4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid (PubChem CID 67612326) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid.

Molecular Properties

Compound Name4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
PubChem CID67612326
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
SMILESCc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.O=S(=O)(O)O
InChIInChI=1S/C16H20N2.H2O4S/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;1-5(2,3)4/h5-8H,17-18H2,1-4H3;(H2,1,2,3,4)
InChIKeyVJSXOBXXVSDFKR-UHFFFAOYSA-N
XLogP3.10
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

bis(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);dihydrochloride
CID 69109128
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;phosphoric acid
CID 175144937
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;hydron;dichloride
CID 51066481
4-[4-(dimethylamino)-3,5-dimethylphenyl]-2,6-dimethylaniline
CID 131982760
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
4-(4-aminophenyl)-2,6-dimethylaniline;hydrochloride
CID 172858062
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
CID 23123767
3,4-dimethylbenzene-1,2-diamine;sulfuric acid
CID 175877271
4-(2,6-dimethylphenyl)-2,6-dimethylaniline
CID 155131505
4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate
CID 22610610
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid?
The IUPAC name of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid (CID 67612326) is 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid.
What is the SMILES notation for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid?
The canonical SMILES for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid is Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.O=S(=O)(O)O.
What is the InChIKey of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid?
The InChIKey is VJSXOBXXVSDFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.H2O4S/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;1-5(2,3)4/h5-8H,17-18H2,1-4H3;(H2,1,2,3,4).
What are the key properties of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid?
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid has a molecular weight of 338.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid is sourced from PubChem (CID 67612326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).