4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile

C13H27N3 — CID 63029281

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCN(C)C(C)C(C)(C)C
InChIInChI=1S/C13H27N3/c1-7-15-12(10-14)8-9-16(6)11(2)13(3,4)5/h11-12,15H,7-9H2,1-6H3
InChIKeyARJPVELXSISHGW-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.24
Rot. Bonds6

About 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile

4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile (PubChem CID 63029281) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile
PubChem CID63029281
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCN(C)C(C)C(C)(C)C
InChIInChI=1S/C13H27N3/c1-7-15-12(10-14)8-9-16(6)11(2)13(3,4)5/h11-12,15H,7-9H2,1-6H3
InChIKeyARJPVELXSISHGW-UHFFFAOYSA-N
XLogP2.24
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile (CID 63029281) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile is CCNC(C#N)CCN(C)C(C)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile?
The InChIKey is ARJPVELXSISHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-7-15-12(10-14)8-9-16(6)11(2)13(3,4)5/h11-12,15H,7-9H2,1-6H3.
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile?
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile has a molecular weight of 225.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(ethylamino)butanenitrile is sourced from PubChem (CID 63029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).