6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile

C14H23N3 — CID 123312548

IUPAC6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile
SMILESCCNCCCC=C(C#N)C1=CCCN1CC
InChIInChI=1S/C14H23N3/c1-3-16-10-6-5-8-13(12-15)14-9-7-11-17(14)4-2/h8-9,16H,3-7,10-11H2,1-2H3
InChIKeyLIUHIUAPRSHFIU-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.44
Rot. Bonds7

About 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile

6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile (PubChem CID 123312548) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile.

Molecular Properties

Compound Name6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile
PubChem CID123312548
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile
SMILESCCNCCCC=C(C#N)C1=CCCN1CC
InChIInChI=1S/C14H23N3/c1-3-16-10-6-5-8-13(12-15)14-9-7-11-17(14)4-2/h8-9,16H,3-7,10-11H2,1-2H3
InChIKeyLIUHIUAPRSHFIU-UHFFFAOYSA-N
XLogP2.44
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile?
The IUPAC name of 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile (CID 123312548) is 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile.
What is the SMILES notation for 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile?
The canonical SMILES for 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile is CCNCCCC=C(C#N)C1=CCCN1CC.
What is the InChIKey of 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile?
The InChIKey is LIUHIUAPRSHFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-16-10-6-5-8-13(12-15)14-9-7-11-17(14)4-2/h8-9,16H,3-7,10-11H2,1-2H3.
What are the key properties of 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile?
6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile has a molecular weight of 233.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-2-(1-ethyl-2,3-dihydropyrrol-5-yl)hex-2-enenitrile is sourced from PubChem (CID 123312548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).