1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile

C14H23N3 — CID 103527727

IUPAC1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
SMILESCC(C)C(C)(C)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3/c1-11(2)14(3,4)10-16-8-12-6-13(7-15)17(5)9-12/h6,9,11,16H,8,10H2,1-5H3
InChIKeyYJCUGZATHUTBGR-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.67
Rot. Bonds5

About 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103527727) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
PubChem CID103527727
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
SMILESCC(C)C(C)(C)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3/c1-11(2)14(3,4)10-16-8-12-6-13(7-15)17(5)9-12/h6,9,11,16H,8,10H2,1-5H3
InChIKeyYJCUGZATHUTBGR-UHFFFAOYSA-N
XLogP2.67
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylpyrrole-2-carbonitrile
CID 2064111
2-(1H-pyrrol-2-ylmethylene)malononitrile
CID 2795373
2-cyano-3-(1-methyl-1H-pyrrol-2-yl)-2-propenethioamide
CID 679337
(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
CID 679336
(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268
Malononitrile, (1-methylpyrrol-2-ylmethylene)-
CID 54422
2-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]benzenecarbonitrile
CID 5156027
[3-(Dimethylamino)propyl][(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1814905
Pyrrolidine, 3,5-dimethyl-2-((3,5-dimethylpyrrolyl)methylene)-, hydrobromide
CID 3057960
Methyl(pyridin-3-ylmethyl)(pyrrolidin-3-ylmethyl)amine
CID 62370366
3-Tert-butylpyridine-2-carbonitrile
CID 20725231
3-(2,4-dimethyl-1H-pyrrol-1-yl)propan-1-amine
CID 129936396

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile (CID 103527727) is 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile is CC(C)C(C)(C)CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is YJCUGZATHUTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11(2)14(3,4)10-16-8-12-6-13(7-15)17(5)9-12/h6,9,11,16H,8,10H2,1-5H3.
What are the key properties of 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 233.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103527727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).