[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane

C20H23ClN2O2 — CID 144703125

IUPAC[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
SMILESCCC.Cc1ccc(NC(C#N)c2cc(Cl)ccc2OC=O)cc1C
InChIInChI=1S/C17H15ClN2O2.C3H8/c1-11-3-5-14(7-12(11)2)20-16(9-19)15-8-13(18)4-6-17(15)22-10-21;1-3-2/h3-8,10,16,20H,1-2H3;3H2,1-2H3
InChIKeyWWFKFMRUARKHQF-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.59
Rot. Bonds5

About [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane

[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane (PubChem CID 144703125) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane.

Molecular Properties

Compound Name[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
PubChem CID144703125
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
SMILESCCC.Cc1ccc(NC(C#N)c2cc(Cl)ccc2OC=O)cc1C
InChIInChI=1S/C17H15ClN2O2.C3H8/c1-11-3-5-14(7-12(11)2)20-16(9-19)15-8-13(18)4-6-17(15)22-10-21;1-3-2/h3-8,10,16,20H,1-2H3;3H2,1-2H3
InChIKeyWWFKFMRUARKHQF-UHFFFAOYSA-N
XLogP5.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
CID 90422765
[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
CID 144703120
[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
CID 86281135
2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
CID 123588223
[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
CID 86281532
2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 90423029
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(3,4-dimethylanilino)-4-methylpentanenitrile
CID 82127096

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane?
The IUPAC name of [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane (CID 144703125) is [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane.
What is the SMILES notation for [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane?
The canonical SMILES for [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane is CCC.Cc1ccc(NC(C#N)c2cc(Cl)ccc2OC=O)cc1C.
What is the InChIKey of [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane?
The InChIKey is WWFKFMRUARKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2.C3H8/c1-11-3-5-14(7-12(11)2)20-16(9-19)15-8-13(18)4-6-17(15)22-10-21;1-3-2/h3-8,10,16,20H,1-2H3;3H2,1-2H3.
What are the key properties of [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane?
[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane has a molecular weight of 358.87 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane is sourced from PubChem (CID 144703125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).