3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid

C14H18N2O3S — CID 172859058

IUPAC3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccnc(N)c1C
InChIInChI=1S/C7H10N2.C7H8O3S/c1-5-3-4-9-7(8)6(5)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4H,1-2H3,(H2,8,9);2-5H,1H3,(H,8,9,10)
InChIKeyZCNBAJOCTALTSS-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.52
Rot. Bonds1

About 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid

3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid (PubChem CID 172859058) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid
PubChem CID172859058
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccnc(N)c1C
InChIInChI=1S/C7H10N2.C7H8O3S/c1-5-3-4-9-7(8)6(5)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4H,1-2H3,(H2,8,9);2-5H,1H3,(H,8,9,10)
InChIKeyZCNBAJOCTALTSS-UHFFFAOYSA-N
XLogP2.52
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid (CID 172859058) is 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccnc(N)c1C.
What is the InChIKey of 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid?
The InChIKey is ZCNBAJOCTALTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C7H8O3S/c1-5-3-4-9-7(8)6(5)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4H,1-2H3,(H2,8,9);2-5H,1H3,(H,8,9,10).
What are the key properties of 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid?
3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 294.38 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpyridin-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172859058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).