4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile

C11H17N3O2 — CID 103203040

IUPAC4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOC(CNCc1cc(C#N)n(C)c1)OC
InChIInChI=1S/C11H17N3O2/c1-14-8-9(4-10(14)5-12)6-13-7-11(15-2)16-3/h4,8,11,13H,6-7H2,1-3H3
InChIKeyCIKRXXOBMFSXRV-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.61
Rot. Bonds6

About 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203040) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203040
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOC(CNCc1cc(C#N)n(C)c1)OC
InChIInChI=1S/C11H17N3O2/c1-14-8-9(4-10(14)5-12)6-13-7-11(15-2)16-3/h4,8,11,13H,6-7H2,1-3H3
InChIKeyCIKRXXOBMFSXRV-UHFFFAOYSA-N
XLogP0.61
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
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-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202587
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202639
1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
CID 103203502
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203040) is 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile is COC(CNCc1cc(C#N)n(C)c1)OC.
What is the InChIKey of 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CIKRXXOBMFSXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-14-8-9(4-10(14)5-12)6-13-7-11(15-2)16-3/h4,8,11,13H,6-7H2,1-3H3.
What are the key properties of 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 223.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).