4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C12H19N3O — CID 94778637

IUPAC4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC[C@@H](CO)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C12H19N3O/c1-4-11(8-16)14-7-10-5-12(6-13)15(3)9(10)2/h5,11,14,16H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMFROMXDROGTNMN-NSHDSACASA-N
MW221.30 g/mol
LogP1.07
Rot. Bonds5

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

4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 94778637) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID94778637
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC[C@@H](CO)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C12H19N3O/c1-4-11(8-16)14-7-10-5-12(6-13)15(3)9(10)2/h5,11,14,16H,4,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMFROMXDROGTNMN-NSHDSACASA-N
XLogP1.07
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.07
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-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947
1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94775951
4-[[(2-hydroxy-2,3-dimethylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111118946
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 115596001
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
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865078

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 94778637) is 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CC[C@@H](CO)NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is MFROMXDROGTNMN-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-11(8-16)14-7-10-5-12(6-13)15(3)9(10)2/h5,11,14,16H,4,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 94778637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).