N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid

C16H21NO3S — CID 162312873

IUPACN-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
SMILESCCNc1cccc(C)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-10-9-6-4-5-8(2)7-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyCHOALUOHVHGSJV-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.67
Rot. Bonds3

About N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid

N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid (PubChem CID 162312873) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
PubChem CID162312873
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
SMILESCCNc1cccc(C)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H13N.C7H8O3S/c1-3-10-9-6-4-5-8(2)7-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyCHOALUOHVHGSJV-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
4-(ethylamino)-N-(3-methylphenyl)benzenesulfonamide
CID 62148415
3-methyl-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512366
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
CID 174705204
CID 6330410
CID 6330410
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid?
The IUPAC name of N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid (CID 162312873) is N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid?
The canonical SMILES for N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid is CCNc1cccc(C)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid?
The InChIKey is CHOALUOHVHGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H8O3S/c1-3-10-9-6-4-5-8(2)7-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid?
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid has a molecular weight of 307.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162312873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).