[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

C27H31NO4S — CID 126142592

IUPAC[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31NO4S/c1-6-8-23-16-22(18-28-25-15-20(4)9-12-21(25)5)17-26(31-7-2)27(23)32-33(29,30)24-13-10-19(3)11-14-24/h6,9-17,28H,1,7-8,18H2,2-5H3
InChIKeyTWANEWMFEATDTB-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.12
Rot. Bonds10

About [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126142592) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126142592
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31NO4S/c1-6-8-23-16-22(18-28-25-15-20(4)9-12-21(25)5)17-26(31-7-2)27(23)32-33(29,30)24-13-10-19(3)11-14-24/h6,9-17,28H,1,7-8,18H2,2-5H3
InChIKeyTWANEWMFEATDTB-UHFFFAOYSA-N
XLogP6.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126125527
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126128594

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126142592) is [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is TWANEWMFEATDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-6-8-23-16-22(18-28-25-15-20(4)9-12-21(25)5)17-26(31-7-2)27(23)32-33(29,30)24-13-10-19(3)11-14-24/h6,9-17,28H,1,7-8,18H2,2-5H3.
What are the key properties of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 465.62 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126142592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).