4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile

C12H19N3 — CID 79099532

IUPAC4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
SMILESCCNC(C)c1ccn(CCCC#N)c1
InChIInChI=1S/C12H19N3/c1-3-14-11(2)12-6-9-15(10-12)8-5-4-7-13/h6,9-11,14H,3-5,8H2,1-2H3
InChIKeyTZORJTXINOHREV-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.46
Rot. Bonds6

About 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile

4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile (PubChem CID 79099532) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
PubChem CID79099532
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
SMILESCCNC(C)c1ccn(CCCC#N)c1
InChIInChI=1S/C12H19N3/c1-3-14-11(2)12-6-9-15(10-12)8-5-4-7-13/h6,9-11,14H,3-5,8H2,1-2H3
InChIKeyTZORJTXINOHREV-UHFFFAOYSA-N
XLogP2.46
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile (CID 79099532) is 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile is CCNC(C)c1ccn(CCCC#N)c1.
What is the InChIKey of 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile?
The InChIKey is TZORJTXINOHREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-14-11(2)12-6-9-15(10-12)8-5-4-7-13/h6,9-11,14H,3-5,8H2,1-2H3.
What are the key properties of 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile?
4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile has a molecular weight of 205.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 79099532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).