4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

C14H23N3O — CID 103527686

IUPAC4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOCCC(C)(C)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3O/c1-14(2,5-6-18-4)11-16-9-12-7-13(8-15)17(3)10-12/h7,10,16H,5-6,9,11H2,1-4H3
InChIKeyJXNNPWVQCAKICH-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.05
Rot. Bonds7

About 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103527686) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103527686
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOCCC(C)(C)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3O/c1-14(2,5-6-18-4)11-16-9-12-7-13(8-15)17(3)10-12/h7,10,16H,5-6,9,11H2,1-4H3
InChIKeyJXNNPWVQCAKICH-UHFFFAOYSA-N
XLogP2.05
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
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-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
4-methoxy-2,2-dimethyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butan-1-amine
CID 104625143
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-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103527686) is 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is COCCC(C)(C)CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is JXNNPWVQCAKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,5-6-18-4)11-16-9-12-7-13(8-15)17(3)10-12/h7,10,16H,5-6,9,11H2,1-4H3.
What are the key properties of 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103527686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).