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

C16H27N3 — CID 79105436

IUPAC5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCCNC(CC)c1ccn(CCCC(C)(C)C#N)c1
InChIInChI=1S/C16H27N3/c1-5-15(18-6-2)14-8-11-19(12-14)10-7-9-16(3,4)13-17/h8,11-12,15,18H,5-7,9-10H2,1-4H3
InChIKeyAIEINUDQNZNAHH-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.88
Rot. Bonds8

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

5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 79105436) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID79105436
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCCNC(CC)c1ccn(CCCC(C)(C)C#N)c1
InChIInChI=1S/C16H27N3/c1-5-15(18-6-2)14-8-11-19(12-14)10-7-9-16(3,4)13-17/h8,11-12,15,18H,5-7,9-10H2,1-4H3
InChIKeyAIEINUDQNZNAHH-UHFFFAOYSA-N
XLogP3.88
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine
CID 113326680
5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79104614
6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106713566
5-[3-[1-(propylamino)propyl]pyrrol-1-yl]pentanenitrile
CID 79105888
4-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-N-methylbutanamide
CID 79105157
4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
CID 79099532
N-tert-butyl-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79105788
N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79104810
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097038
5-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79097005
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050
4-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097756

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile (CID 79105436) is 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile is CCNC(CC)c1ccn(CCCC(C)(C)C#N)c1.
What is the InChIKey of 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is AIEINUDQNZNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-15(18-6-2)14-8-11-19(12-14)10-7-9-16(3,4)13-17/h8,11-12,15,18H,5-7,9-10H2,1-4H3.
What are the key properties of 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 261.41 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79105436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).