3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid

C21H23NO4S — CID 91301925

IUPAC3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
SMILESCOc1cc(Nc2ccccc2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H15NO.C7H8O3S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,15H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKAVYQUVOHWXOFD-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.99
Rot. Bonds4

About 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid

3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid (PubChem CID 91301925) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
PubChem CID91301925
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
SMILESCOc1cc(Nc2ccccc2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H15NO.C7H8O3S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,15H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKAVYQUVOHWXOFD-UHFFFAOYSA-N
XLogP4.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.99
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

3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
CID 91481114
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
N-anilinohydroxylamine;4-methylbenzenesulfonic acid
CID 174689874
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
CID 59099871
CID 59099871
4-N-(3,4-dimethylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 139604467
4-methylbenzenesulfonic acid
CID 157221593
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
azulene;4-methylbenzenesulfonic acid
CID 172756596
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid?
The IUPAC name of 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid (CID 91301925) is 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid is COc1cc(Nc2ccccc2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid?
The InChIKey is KAVYQUVOHWXOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C7H8O3S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,15H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid?
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid has a molecular weight of 385.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 91301925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).