2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile

C11H13ClN2O — CID 60639264

IUPAC2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
SMILESCOc1cc(Cl)c(C)cc1NC(C)C#N
InChIInChI=1S/C11H13ClN2O/c1-7-4-10(14-8(2)6-13)11(15-3)5-9(7)12/h4-5,8,14H,1-3H3
InChIKeyKFMWRFIVXJDNTJ-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.98
Rot. Bonds3

About 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile

2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile (PubChem CID 60639264) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
PubChem CID60639264
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
SMILESCOc1cc(Cl)c(C)cc1NC(C)C#N
InChIInChI=1S/C11H13ClN2O/c1-7-4-10(14-8(2)6-13)11(15-3)5-9(7)12/h4-5,8,14H,1-3H3
InChIKeyKFMWRFIVXJDNTJ-UHFFFAOYSA-N
XLogP2.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
2-(2,5-dichloro-4-methylanilino)propanenitrile
CID 104726846
4-chloro-N-(1-cyclopropylethyl)-2-methoxy-5-methylaniline
CID 43191804
5-chloro-2-methoxy-4-methyl-N-propan-2-ylaniline
CID 82492751
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
CID 107710317
4-chloro-2-methoxy-5-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 43191802
4-chloro-2-methoxy-5-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 47155540
4-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-methoxy-5-methylaniline
CID 60781299
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
CID 43103443
methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 113219787
2-(4-chloro-2-methoxy-5-methylanilino)benzonitrile
CID 28550578

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile (CID 60639264) is 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile is COc1cc(Cl)c(C)cc1NC(C)C#N.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The InChIKey is KFMWRFIVXJDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-7-4-10(14-8(2)6-13)11(15-3)5-9(7)12/h4-5,8,14H,1-3H3.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile is sourced from PubChem (CID 60639264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).