1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile

C10H13N3O — CID 103203405

IUPAC1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNC2COC2)cc1C#N
InChIInChI=1S/C10H13N3O/c1-13-5-8(2-10(13)3-11)4-12-9-6-14-7-9/h2,5,9,12H,4,6-7H2,1H3
InChIKeyYXLWHLVWKJJUHE-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.39
Rot. Bonds3

About 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203405) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile
PubChem CID103203405
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNC2COC2)cc1C#N
InChIInChI=1S/C10H13N3O/c1-13-5-8(2-10(13)3-11)4-12-9-6-14-7-9/h2,5,9,12H,4,6-7H2,1H3
InChIKeyYXLWHLVWKJJUHE-UHFFFAOYSA-N
XLogP0.39
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203012
4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202738
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203372
1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
CID 103203502
1-methyl-4-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
CID 103202851
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
1-methyl-4-[[(1-methylcyclobutyl)amino]methyl]pyrrole-2-carbonitrile
CID 103203606
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103527016
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile (CID 103203405) is 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile is Cn1cc(CNC2COC2)cc1C#N.
What is the InChIKey of 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is YXLWHLVWKJJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-13-5-8(2-10(13)3-11)4-12-9-6-14-7-9/h2,5,9,12H,4,6-7H2,1H3.
What are the key properties of 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).