4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C13H21N3O — CID 111469102

IUPAC4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(C)(C)CCO)cc(C#N)n1C
InChIInChI=1S/C13H21N3O/c1-10-11(7-12(8-14)16(10)4)9-15-13(2,3)5-6-17/h7,15,17H,5-6,9H2,1-4H3
InChIKeyDAOBXMKMTVHVKT-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.46
Rot. Bonds5

About 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 111469102) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID111469102
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC(C)(C)CCO)cc(C#N)n1C
InChIInChI=1S/C13H21N3O/c1-10-11(7-12(8-14)16(10)4)9-15-13(2,3)5-6-17/h7,15,17H,5-6,9H2,1-4H3
InChIKeyDAOBXMKMTVHVKT-UHFFFAOYSA-N
XLogP1.46
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111118946
4-(aminomethyl)-1,5-dimethylpyrrole-2-carbonitrile
CID 115685826
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 111469102) is 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNC(C)(C)CCO)cc(C#N)n1C.
What is the InChIKey of 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is DAOBXMKMTVHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-11(7-12(8-14)16(10)4)9-15-13(2,3)5-6-17/h7,15,17H,5-6,9H2,1-4H3.
What are the key properties of 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 111469102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).