4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H21N3O — CID 111114446

IUPAC4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC2(O)CCCC2)cc(C#N)n1C
InChIInChI=1S/C14H21N3O/c1-11-12(7-13(8-15)17(11)2)9-16-10-14(18)5-3-4-6-14/h7,16,18H,3-6,9-10H2,1-2H3
InChIKeyXLZTUFYGHOKEND-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.60
Rot. Bonds4

About 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 111114446) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID111114446
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC2(O)CCCC2)cc(C#N)n1C
InChIInChI=1S/C14H21N3O/c1-11-12(7-13(8-15)17(11)2)9-16-10-14(18)5-3-4-6-14/h7,16,18H,3-6,9-10H2,1-2H3
InChIKeyXLZTUFYGHOKEND-UHFFFAOYSA-N
XLogP1.60
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
1,5-dimethyl-4-[[(1-propylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103762038
4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103992003
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115673864
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115644918
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 111114446) is 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNCC2(O)CCCC2)cc(C#N)n1C.
What is the InChIKey of 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is XLZTUFYGHOKEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-12(7-13(8-15)17(11)2)9-16-10-14(18)5-3-4-6-14/h7,16,18H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 111114446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).