1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile

C14H21N3O — CID 113222755

IUPAC1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCC2CCCO2)cc(C#N)n1C
InChIInChI=1S/C14H21N3O/c1-11-12(8-13(9-15)17(11)2)10-16-6-5-14-4-3-7-18-14/h8,14,16H,3-7,10H2,1-2H3
InChIKeyRKCXZSSDUVINRD-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.86
Rot. Bonds5

About 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 113222755) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile
PubChem CID113222755
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCC2CCCO2)cc(C#N)n1C
InChIInChI=1S/C14H21N3O/c1-11-12(8-13(9-15)17(11)2)10-16-6-5-14-4-3-7-18-14/h8,14,16H,3-7,10H2,1-2H3
InChIKeyRKCXZSSDUVINRD-UHFFFAOYSA-N
XLogP1.86
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-hydroxycyclohexyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115644918
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-methyl-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 55205702
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
4-methyl-2-[[2-(oxan-2-yl)ethylamino]methyl]phenol
CID 103993059
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile (CID 113222755) is 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCCC2CCCO2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is RKCXZSSDUVINRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-12(8-13(9-15)17(11)2)10-16-6-5-14-4-3-7-18-14/h8,14,16H,3-7,10H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 113222755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).