4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile

C12H23N3 — CID 79183421

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCN1CC(C)C(C)C1
InChIInChI=1S/C12H23N3/c1-4-14-12(7-13)5-6-15-8-10(2)11(3)9-15/h10-12,14H,4-6,8-9H2,1-3H3
InChIKeyPTEJPHSYYFPUTK-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.47
Rot. Bonds5

About 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile

4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile (PubChem CID 79183421) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile
PubChem CID79183421
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCN1CC(C)C(C)C1
InChIInChI=1S/C12H23N3/c1-4-14-12(7-13)5-6-15-8-10(2)11(3)9-15/h10-12,14H,4-6,8-9H2,1-3H3
InChIKeyPTEJPHSYYFPUTK-UHFFFAOYSA-N
XLogP1.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile (CID 79183421) is 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile is CCNC(C#N)CCN1CC(C)C(C)C1.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile?
The InChIKey is PTEJPHSYYFPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-14-12(7-13)5-6-15-8-10(2)11(3)9-15/h10-12,14H,4-6,8-9H2,1-3H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile?
4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile is sourced from PubChem (CID 79183421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).