6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile

C14H23N3 — CID 106709426

IUPAC6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile
SMILESCc1ccc(C)n1NCCCCC(C)(C)C#N
InChIInChI=1S/C14H23N3/c1-12-7-8-13(2)17(12)16-10-6-5-9-14(3,4)11-15/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyZMDJMTCQXLPWGG-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.37
Rot. Bonds6

About 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile

6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile (PubChem CID 106709426) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile
PubChem CID106709426
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile
SMILESCc1ccc(C)n1NCCCCC(C)(C)C#N
InChIInChI=1S/C14H23N3/c1-12-7-8-13(2)17(12)16-10-6-5-9-14(3,4)11-15/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyZMDJMTCQXLPWGG-UHFFFAOYSA-N
XLogP3.37
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile 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

2,2-dimethyl-6-(morpholin-4-ylamino)hexanenitrile
CID 106709542
2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
CID 106709115
6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
CID 106709354
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
6-(2-ethylanilino)-2,2-dimethylhexanenitrile
CID 106709014
2,2-dimethyl-6-[(2-methyl-4-phenylbutan-2-yl)amino]hexanenitrile
CID 106709606
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
2,2-dimethyl-6-(2-phenylpropylamino)hexanenitrile
CID 106709585
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile
CID 106710268
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile (CID 106709426) is 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile is Cc1ccc(C)n1NCCCCC(C)(C)C#N.
What is the InChIKey of 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile?
The InChIKey is ZMDJMTCQXLPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12-7-8-13(2)17(12)16-10-6-5-9-14(3,4)11-15/h7-8,16H,5-6,9-10H2,1-4H3.
What are the key properties of 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile?
6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile has a molecular weight of 233.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).