2,4-dimethylaniline;sulfuric acid;hydrate

C8H15NO5S — CID 131846787

IUPAC2,4-dimethylaniline;sulfuric acid;hydrate
SMILESCc1ccc(N)c(C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C8H11N.H2O4S.H2O/c1-6-3-4-8(9)7(2)5-6;1-5(2,3)4;/h3-5H,9H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyTTXHHWRVBYBHAC-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.41
Rot. Bonds

About 2,4-dimethylaniline;sulfuric acid;hydrate

2,4-dimethylaniline;sulfuric acid;hydrate (PubChem CID 131846787) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2,4-dimethylaniline;sulfuric acid;hydrate.

Molecular Properties

Compound Name2,4-dimethylaniline;sulfuric acid;hydrate
PubChem CID131846787
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2,4-dimethylaniline;sulfuric acid;hydrate
SMILESCc1ccc(N)c(C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C8H11N.H2O4S.H2O/c1-6-3-4-8(9)7(2)5-6;1-5(2,3)4;/h3-5H,9H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyTTXHHWRVBYBHAC-UHFFFAOYSA-N
XLogP0.41
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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CID 70633605
sulfuric acid;1,4-xylene
CID 18423372
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2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
methanesulfonic acid;4-methylaniline
CID 175567140
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
3,4-dimethylbenzene-1,2-diamine;sulfuric acid
CID 175877271
methanesulfonic acid;2,3,4-trimethylaniline
CID 173451670
2,4-dimethylaniline;4-propan-2-ylaniline
CID 158951075
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CID 114804948

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylaniline;sulfuric acid;hydrate?
The IUPAC name of 2,4-dimethylaniline;sulfuric acid;hydrate (CID 131846787) is 2,4-dimethylaniline;sulfuric acid;hydrate.
What is the SMILES notation for 2,4-dimethylaniline;sulfuric acid;hydrate?
The canonical SMILES for 2,4-dimethylaniline;sulfuric acid;hydrate is Cc1ccc(N)c(C)c1.O.O=S(=O)(O)O.
What is the InChIKey of 2,4-dimethylaniline;sulfuric acid;hydrate?
The InChIKey is TTXHHWRVBYBHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.H2O4S.H2O/c1-6-3-4-8(9)7(2)5-6;1-5(2,3)4;/h3-5H,9H2,1-2H3;(H2,1,2,3,4);1H2.
What are the key properties of 2,4-dimethylaniline;sulfuric acid;hydrate?
2,4-dimethylaniline;sulfuric acid;hydrate has a molecular weight of 237.28 g/mol, XLogP of 0.41, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylaniline;sulfuric acid;hydrate is sourced from PubChem (CID 131846787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).