4-(2-methanimidoyl-4-methylanilino)butanenitrile

C12H15N3 — CID 144928821

IUPAC4-(2-methanimidoyl-4-methylanilino)butanenitrile
SMILES[H]/N=C/c1cc(C)ccc1NCCCC#N
InChIInChI=1S/C12H15N3/c1-10-4-5-12(11(8-10)9-14)15-7-3-2-6-13/h4-5,8-9,14-15H,2-3,7H2,1H3/b14-9+
InChIKeyDEBBGNSEPKOXEP-NTEUORMPSA-N
MW201.27 g/mol
LogP2.71
Rot. Bonds5

About 4-(2-methanimidoyl-4-methylanilino)butanenitrile

4-(2-methanimidoyl-4-methylanilino)butanenitrile (PubChem CID 144928821) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(2-methanimidoyl-4-methylanilino)butanenitrile.

Molecular Properties

Compound Name4-(2-methanimidoyl-4-methylanilino)butanenitrile
PubChem CID144928821
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-(2-methanimidoyl-4-methylanilino)butanenitrile
SMILES[H]/N=C/c1cc(C)ccc1NCCCC#N
InChIInChI=1S/C12H15N3/c1-10-4-5-12(11(8-10)9-14)15-7-3-2-6-13/h4-5,8-9,14-15H,2-3,7H2,1H3/b14-9+
InChIKeyDEBBGNSEPKOXEP-NTEUORMPSA-N
XLogP2.71
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dimethylanilino)pentanenitrile
CID 60679541
N-(difluoromethyl)-2-methanimidoyl-4-methylaniline
CID 176988772
ethane;2-methanimidoyl-N-(3-methoxypropyl)-5-methylaniline
CID 143562507
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
4-(2-iodoanilino)butanenitrile
CID 28876808
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-(2-ethenyl-4-methylanilino)propanal
CID 144935511

Frequently Asked Questions

What is the IUPAC name of 4-(2-methanimidoyl-4-methylanilino)butanenitrile?
The IUPAC name of 4-(2-methanimidoyl-4-methylanilino)butanenitrile (CID 144928821) is 4-(2-methanimidoyl-4-methylanilino)butanenitrile.
What is the SMILES notation for 4-(2-methanimidoyl-4-methylanilino)butanenitrile?
The canonical SMILES for 4-(2-methanimidoyl-4-methylanilino)butanenitrile is [H]/N=C/c1cc(C)ccc1NCCCC#N.
What is the InChIKey of 4-(2-methanimidoyl-4-methylanilino)butanenitrile?
The InChIKey is DEBBGNSEPKOXEP-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15N3/c1-10-4-5-12(11(8-10)9-14)15-7-3-2-6-13/h4-5,8-9,14-15H,2-3,7H2,1H3/b14-9+.
What are the key properties of 4-(2-methanimidoyl-4-methylanilino)butanenitrile?
4-(2-methanimidoyl-4-methylanilino)butanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methanimidoyl-4-methylanilino)butanenitrile is sourced from PubChem (CID 144928821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).