2-(4-ethyl-N-methylanilino)propanenitrile

C12H16N2 — CID 115129945

IUPAC2-(4-ethyl-N-methylanilino)propanenitrile
SMILESCCc1ccc(N(C)C(C)C#N)cc1
InChIInChI=1S/C12H16N2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13/h5-8,10H,4H2,1-3H3
InChIKeyGTABEYXFMWFTRP-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.60
Rot. Bonds3

About 2-(4-ethyl-N-methylanilino)propanenitrile

2-(4-ethyl-N-methylanilino)propanenitrile (PubChem CID 115129945) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(4-ethyl-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-(4-ethyl-N-methylanilino)propanenitrile
PubChem CID115129945
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-(4-ethyl-N-methylanilino)propanenitrile
SMILESCCc1ccc(N(C)C(C)C#N)cc1
InChIInChI=1S/C12H16N2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13/h5-8,10H,4H2,1-3H3
InChIKeyGTABEYXFMWFTRP-UHFFFAOYSA-N
XLogP2.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-N-methylanilino)propanenitrile?
The IUPAC name of 2-(4-ethyl-N-methylanilino)propanenitrile (CID 115129945) is 2-(4-ethyl-N-methylanilino)propanenitrile.
What is the SMILES notation for 2-(4-ethyl-N-methylanilino)propanenitrile?
The canonical SMILES for 2-(4-ethyl-N-methylanilino)propanenitrile is CCc1ccc(N(C)C(C)C#N)cc1.
What is the InChIKey of 2-(4-ethyl-N-methylanilino)propanenitrile?
The InChIKey is GTABEYXFMWFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-11-5-7-12(8-6-11)14(3)10(2)9-13/h5-8,10H,4H2,1-3H3.
What are the key properties of 2-(4-ethyl-N-methylanilino)propanenitrile?
2-(4-ethyl-N-methylanilino)propanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-N-methylanilino)propanenitrile is sourced from PubChem (CID 115129945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).