4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile

C10H15N3O2 — CID 103203356

IUPAC4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC(CO)CO)cc1C#N
InChIInChI=1S/C10H15N3O2/c1-13-5-8(2-10(13)3-11)4-12-9(6-14)7-15/h2,5,9,12,14-15H,4,6-7H2,1H3
InChIKeyXQSXXHPQCMDQST-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.66
Rot. Bonds5

About 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203356) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203356
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC(CO)CO)cc1C#N
InChIInChI=1S/C10H15N3O2/c1-13-5-8(2-10(13)3-11)4-12-9(6-14)7-15/h2,5,9,12,14-15H,4,6-7H2,1H3
InChIKeyXQSXXHPQCMDQST-UHFFFAOYSA-N
XLogP-0.66
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203633
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
1-methyl-4-[[(1-methylcyclobutyl)amino]methyl]pyrrole-2-carbonitrile
CID 103203606
1-methyl-4-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103203111
1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
CID 103203502
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 103203468
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203461
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203356) is 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNC(CO)CO)cc1C#N.
What is the InChIKey of 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is XQSXXHPQCMDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-13-5-8(2-10(13)3-11)4-12-9(6-14)7-15/h2,5,9,12,14-15H,4,6-7H2,1H3.
What are the key properties of 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 209.25 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).