4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile

C14H23N3 — CID 79097038

IUPAC4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)C(N)c1ccn(CCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-11(2)13(16)12-5-7-17(9-12)8-6-14(3,4)10-15/h5,7,9,11,13H,6,8,16H2,1-4H3
InChIKeyQOVPGFAIOCUXDC-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.08
Rot. Bonds5

About 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile

4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 79097038) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
PubChem CID79097038
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)C(N)c1ccn(CCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-11(2)13(16)12-5-7-17(9-12)8-6-14(3,4)10-15/h5,7,9,11,13H,6,8,16H2,1-4H3
InChIKeyQOVPGFAIOCUXDC-UHFFFAOYSA-N
XLogP3.08
TPSA54.74 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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile (CID 79097038) is 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile is CC(C)C(N)c1ccn(CCC(C)(C)C#N)c1.
What is the InChIKey of 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is QOVPGFAIOCUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11(2)13(16)12-5-7-17(9-12)8-6-14(3,4)10-15/h5,7,9,11,13H,6,8,16H2,1-4H3.
What are the key properties of 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile?
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 233.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79097038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).