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

C12H16N2O — CID 115129852

IUPAC2-(2-methoxy-4,5-dimethylanilino)propanenitrile
SMILESCOc1cc(C)c(C)cc1NC(C)C#N
InChIInChI=1S/C12H16N2O/c1-8-5-11(14-10(3)7-13)12(15-4)6-9(8)2/h5-6,10,14H,1-4H3
InChIKeyADQUVDDVVYTWOE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.64
Rot. Bonds3

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

2-(2-methoxy-4,5-dimethylanilino)propanenitrile (PubChem CID 115129852) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-methoxy-4,5-dimethylanilino)propanenitrile.

Molecular Properties

Compound Name2-(2-methoxy-4,5-dimethylanilino)propanenitrile
PubChem CID115129852
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(2-methoxy-4,5-dimethylanilino)propanenitrile
SMILESCOc1cc(C)c(C)cc1NC(C)C#N
InChIInChI=1S/C12H16N2O/c1-8-5-11(14-10(3)7-13)12(15-4)6-9(8)2/h5-6,10,14H,1-4H3
InChIKeyADQUVDDVVYTWOE-UHFFFAOYSA-N
XLogP2.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 60639264
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
CID 115130132
5-chloro-2-methoxy-4-methyl-N-propan-2-ylaniline
CID 82492751
2-(2,5-dichloro-4-methylanilino)propanenitrile
CID 104726846
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
CID 115254260
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
CID 115130211
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
2-methoxy-4,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 171920030
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,5-dimethylanilino)propanenitrile?
The IUPAC name of 2-(2-methoxy-4,5-dimethylanilino)propanenitrile (CID 115129852) is 2-(2-methoxy-4,5-dimethylanilino)propanenitrile.
What is the SMILES notation for 2-(2-methoxy-4,5-dimethylanilino)propanenitrile?
The canonical SMILES for 2-(2-methoxy-4,5-dimethylanilino)propanenitrile is COc1cc(C)c(C)cc1NC(C)C#N.
What is the InChIKey of 2-(2-methoxy-4,5-dimethylanilino)propanenitrile?
The InChIKey is ADQUVDDVVYTWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-5-11(14-10(3)7-13)12(15-4)6-9(8)2/h5-6,10,14H,1-4H3.
What are the key properties of 2-(2-methoxy-4,5-dimethylanilino)propanenitrile?
2-(2-methoxy-4,5-dimethylanilino)propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,5-dimethylanilino)propanenitrile is sourced from PubChem (CID 115129852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).