2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile

C12H15ClN2O — CID 115130001

IUPAC2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile
SMILESCOc1cc(C)c(Cl)cc1N(C)C(C)C#N
InChIInChI=1S/C12H15ClN2O/c1-8-5-12(16-4)11(6-10(8)13)15(3)9(2)7-14/h5-6,9H,1-4H3
InChIKeyYMQUQZLLPBEAFI-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.01
Rot. Bonds3

About 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile

2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile (PubChem CID 115130001) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile
PubChem CID115130001
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile
SMILESCOc1cc(C)c(Cl)cc1N(C)C(C)C#N
InChIInChI=1S/C12H15ClN2O/c1-8-5-12(16-4)11(6-10(8)13)15(3)9(2)7-14/h5-6,9H,1-4H3
InChIKeyYMQUQZLLPBEAFI-UHFFFAOYSA-N
XLogP3.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
CID 115130098
2-(5-fluoro-2-methoxy-N-methylanilino)propanenitrile
CID 115129963
1-N-(5-chloro-2-methoxy-4-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196394
2-(2-methoxy-N,4,6-trimethylanilino)propanenitrile
CID 115130049
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 60639264
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129437
1-(5-chloro-2-methoxy-N,4-dimethylanilino)propan-2-one
CID 115234566
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
N'-(5-chloro-2-methoxy-4-methylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96674694
2-N-(5-chloro-4-methoxy-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039891

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile (CID 115130001) is 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile is COc1cc(C)c(Cl)cc1N(C)C(C)C#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile?
The InChIKey is YMQUQZLLPBEAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8-5-12(16-4)11(6-10(8)13)15(3)9(2)7-14/h5-6,9H,1-4H3.
What are the key properties of 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile?
2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile has a molecular weight of 238.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile is sourced from PubChem (CID 115130001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).