5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile

C14H23N3 — CID 66402630

IUPAC5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile
SMILESCC(C)CNCc1cccn1CCCCC#N
InChIInChI=1S/C14H23N3/c1-13(2)11-16-12-14-7-6-10-17(14)9-5-3-4-8-15/h6-7,10,13,16H,3-5,9,11-12H2,1-2H3
InChIKeyNWKCVYAUOMJGBT-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.93
Rot. Bonds8

About 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile

5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile (PubChem CID 66402630) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile
PubChem CID66402630
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile
SMILESCC(C)CNCc1cccn1CCCCC#N
InChIInChI=1S/C14H23N3/c1-13(2)11-16-12-14-7-6-10-17(14)9-5-3-4-8-15/h6-7,10,13,16H,3-5,9,11-12H2,1-2H3
InChIKeyNWKCVYAUOMJGBT-UHFFFAOYSA-N
XLogP2.93
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.93
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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Related Compounds

5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentan-1-ol
CID 66402617
4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile
CID 66400963
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402231
5-[2-(hydroxymethyl)pyrrol-1-yl]pentanenitrile
CID 66400569
N-[[1-(3-imidazol-1-ylpropyl)pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66403216
(2S)-1-[[1-(3-methylbutyl)pyrrol-2-yl]methylamino]propan-2-ol
CID 103884133
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methyl]propan-1-amine
CID 66403801
N-[[1-[(2,3-difluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402047
N-[(1-decylpyrrol-2-yl)methyl]ethanamine
CID 66402163
1-[[[1-(3-methylbutyl)pyrrol-2-yl]methylamino]methyl]cyclopentan-1-ol
CID 111436579
2-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]-N-propylacetamide
CID 66401260
2-methyl-N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66402434

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile?
The IUPAC name of 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile (CID 66402630) is 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile.
What is the SMILES notation for 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile?
The canonical SMILES for 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile is CC(C)CNCc1cccn1CCCCC#N.
What is the InChIKey of 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile?
The InChIKey is NWKCVYAUOMJGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-13(2)11-16-12-14-7-6-10-17(14)9-5-3-4-8-15/h6-7,10,13,16H,3-5,9,11-12H2,1-2H3.
What are the key properties of 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile?
5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile has a molecular weight of 233.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile is sourced from PubChem (CID 66402630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).