4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

C11H17N3O2 — CID 103203381

IUPAC4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCC(C)(O)CO)cc1C#N
InChIInChI=1S/C11H17N3O2/c1-11(16,8-15)7-13-5-9-3-10(4-12)14(2)6-9/h3,6,13,15-16H,5,7-8H2,1-2H3
InChIKeyBGXDOJYRVHJKPY-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.27
Rot. Bonds5

About 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203381) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203381
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCC(C)(O)CO)cc1C#N
InChIInChI=1S/C11H17N3O2/c1-11(16,8-15)7-13-5-9-3-10(4-12)14(2)6-9/h3,6,13,15-16H,5,7-8H2,1-2H3
InChIKeyBGXDOJYRVHJKPY-UHFFFAOYSA-N
XLogP-0.27
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527686
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203633
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103527016

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203381) is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNCC(C)(O)CO)cc1C#N.
What is the InChIKey of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is BGXDOJYRVHJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(16,8-15)7-13-5-9-3-10(4-12)14(2)6-9/h3,6,13,15-16H,5,7-8H2,1-2H3.
What are the key properties of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).