4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C15H25N3O — CID 111118946

IUPAC4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC(C)C(C)(O)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H25N3O/c1-6-11(2)15(4,19)10-17-9-13-7-14(8-16)18(5)12(13)3/h7,11,17,19H,6,9-10H2,1-5H3
InChIKeyKBUQVOBVWPJYDR-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.09
Rot. Bonds6

About 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 111118946) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID111118946
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC(C)C(C)(O)CNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H25N3O/c1-6-11(2)15(4,19)10-17-9-13-7-14(8-16)18(5)12(13)3/h7,11,17,19H,6,9-10H2,1-5H3
InChIKeyKBUQVOBVWPJYDR-UHFFFAOYSA-N
XLogP2.09
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
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
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115673864
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111469102
1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115633152

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 111118946) is 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCC(C)C(C)(O)CNCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is KBUQVOBVWPJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-6-11(2)15(4,19)10-17-9-13-7-14(8-16)18(5)12(13)3/h7,11,17,19H,6,9-10H2,1-5H3.
What are the key properties of 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 111118946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).