1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile

C11H17N3O — CID 103203502

IUPAC1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
SMILESCC(C)CONCc1cc(C#N)n(C)c1
InChIInChI=1S/C11H17N3O/c1-9(2)8-15-13-6-10-4-11(5-12)14(3)7-10/h4,7,9,13H,6,8H2,1-3H3
InChIKeyJDNGXEBLALIWJN-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.57
Rot. Bonds5

About 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203502) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
PubChem CID103203502
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
SMILESCC(C)CONCc1cc(C#N)n(C)c1
InChIInChI=1S/C11H17N3O/c1-9(2)8-15-13-6-10-4-11(5-12)14(3)7-10/h4,7,9,13H,6,8H2,1-3H3
InChIKeyJDNGXEBLALIWJN-UHFFFAOYSA-N
XLogP1.57
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
4-[(2-methylpropoxyamino)methyl]pyridine-2-carbonitrile
CID 82715637
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
1-methyl-4-[(oxetan-3-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203405
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-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203461
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile (CID 103203502) is 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile is CC(C)CONCc1cc(C#N)n(C)c1.
What is the InChIKey of 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is JDNGXEBLALIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9(2)8-15-13-6-10-4-11(5-12)14(3)7-10/h4,7,9,13H,6,8H2,1-3H3.
What are the key properties of 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).