4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile

C12H19N3 — CID 66406037

IUPAC4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(CCN)c1
InChIInChI=1S/C12H19N3/c1-12(2,10-14)5-8-15-7-4-11(9-15)3-6-13/h4,7,9H,3,5-6,8,13H2,1-2H3
InChIKeyMIXZSXQPSHDJMV-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.93
Rot. Bonds5

About 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile

4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 66406037) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
PubChem CID66406037
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(CCN)c1
InChIInChI=1S/C12H19N3/c1-12(2,10-14)5-8-15-7-4-11(9-15)3-6-13/h4,7,9H,3,5-6,8,13H2,1-2H3
InChIKeyMIXZSXQPSHDJMV-UHFFFAOYSA-N
XLogP1.93
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile (CID 66406037) is 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1ccc(CCN)c1.
What is the InChIKey of 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is MIXZSXQPSHDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-12(2,10-14)5-8-15-7-4-11(9-15)3-6-13/h4,7,9H,3,5-6,8,13H2,1-2H3.
What are the key properties of 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 205.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66406037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).