4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H21N3 — CID 115673864

IUPAC4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC1(NCc2cc(C#N)n(C)c2C)CCC1
InChIInChI=1S/C14H21N3/c1-4-14(6-5-7-14)16-10-12-8-13(9-15)17(3)11(12)2/h8,16H,4-7,10H2,1-3H3
InChIKeyPTQPFWLRMHKESB-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.63
Rot. Bonds4

About 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115673864) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115673864
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC1(NCc2cc(C#N)n(C)c2C)CCC1
InChIInChI=1S/C14H21N3/c1-4-14(6-5-7-14)16-10-12-8-13(9-15)17(3)11(12)2/h8,16H,4-7,10H2,1-3H3
InChIKeyPTQPFWLRMHKESB-UHFFFAOYSA-N
XLogP2.63
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103992003
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115673864) is 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCC1(NCc2cc(C#N)n(C)c2C)CCC1.
What is the InChIKey of 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is PTQPFWLRMHKESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-14(6-5-7-14)16-10-12-8-13(9-15)17(3)11(12)2/h8,16H,4-7,10H2,1-3H3.
What are the key properties of 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115673864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).