5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

C14H23N3 — CID 79104614

IUPAC5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCCC(N)c1ccn(CCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-4-13(16)12-6-9-17(10-12)8-5-7-14(2,3)11-15/h6,9-10,13H,4-5,7-8,16H2,1-3H3
InChIKeyHEYJBXMMGLCYJR-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.23
Rot. Bonds6

About 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile

5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 79104614) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID79104614
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCCC(N)c1ccn(CCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-4-13(16)12-6-9-17(10-12)8-5-7-14(2,3)11-15/h6,9-10,13H,4-5,7-8,16H2,1-3H3
InChIKeyHEYJBXMMGLCYJR-UHFFFAOYSA-N
XLogP3.23
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile (CID 79104614) is 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is CCC(N)c1ccn(CCCC(C)(C)C#N)c1.
What is the InChIKey of 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is HEYJBXMMGLCYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-4-13(16)12-6-9-17(10-12)8-5-7-14(2,3)11-15/h6,9-10,13H,4-5,7-8,16H2,1-3H3.
What are the key properties of 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile?
5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 233.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79104614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).