4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C15H25N3O — CID 103845639

IUPAC4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC(CC)(CO)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H25N3O/c1-5-15(6-2,11-19)10-17-9-13-7-14(8-16)18(4)12(13)3/h7,17,19H,5-6,9-11H2,1-4H3
InChIKeyNTZBZEVLOOEHNQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.09
Rot. Bonds7

About 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 103845639) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID103845639
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC(CC)(CO)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H25N3O/c1-5-15(6-2,11-19)10-17-9-13-7-14(8-16)18(4)12(13)3/h7,17,19H,5-6,9-11H2,1-4H3
InChIKeyNTZBZEVLOOEHNQ-UHFFFAOYSA-N
XLogP2.09
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111118946
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
2-ethyl-2-[[(2,4,5-trimethylphenyl)methylamino]methyl]butan-1-ol
CID 103845601
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111469102
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115673864
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 103845639) is 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCC(CC)(CO)CNCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is NTZBZEVLOOEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-15(6-2,11-19)10-17-9-13-7-14(8-16)18(4)12(13)3/h7,17,19H,5-6,9-11H2,1-4H3.
What are the key properties of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 103845639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).