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

C14H23N3O — CID 103631677

IUPAC4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC(O)CC(C)C)cc(C#N)n1C
InChIInChI=1S/C14H23N3O/c1-10(2)5-14(18)9-16-8-12-6-13(7-15)17(4)11(12)3/h6,10,14,16,18H,5,8-9H2,1-4H3
InChIKeyGXBAFVGDPXEKPV-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.70
Rot. Bonds6

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

4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 103631677) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID103631677
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC(O)CC(C)C)cc(C#N)n1C
InChIInChI=1S/C14H23N3O/c1-10(2)5-14(18)9-16-8-12-6-13(7-15)17(4)11(12)3/h6,10,14,16,18H,5,8-9H2,1-4H3
InChIKeyGXBAFVGDPXEKPV-UHFFFAOYSA-N
XLogP1.70
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584550
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 115596001
4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111469603
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile
CID 131929749
4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111118946
1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 104588661
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 103631677) is 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNCC(O)CC(C)C)cc(C#N)n1C.
What is the InChIKey of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is GXBAFVGDPXEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)5-14(18)9-16-8-12-6-13(7-15)17(4)11(12)3/h6,10,14,16,18H,5,8-9H2,1-4H3.
What are the key properties of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 103631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).