3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile

C14H17N3 — CID 3546113

IUPAC3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
SMILESCc1ccc(C)c(/N=C2\CCCN2C)c1C#N
InChIInChI=1S/C14H17N3/c1-10-6-7-11(2)14(12(10)9-15)16-13-5-4-8-17(13)3/h6-7H,4-5,8H2,1-3H3/b16-13+
InChIKeyQGGWQHCIFBNOMV-DTQAZKPQSA-N
MW227.31 g/mol
LogP2.93
Rot. Bonds1

About 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile

3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile (PubChem CID 3546113) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile.

Molecular Properties

Compound Name3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
PubChem CID3546113
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
SMILESCc1ccc(C)c(/N=C2\CCCN2C)c1C#N
InChIInChI=1S/C14H17N3/c1-10-6-7-11(2)14(12(10)9-15)16-13-5-4-8-17(13)3/h6-7H,4-5,8H2,1-3H3/b16-13+
InChIKeyQGGWQHCIFBNOMV-DTQAZKPQSA-N
XLogP2.93
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile 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 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The IUPAC name of 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile (CID 3546113) is 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile.
What is the SMILES notation for 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The canonical SMILES for 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile is Cc1ccc(C)c(/N=C2\CCCN2C)c1C#N.
What is the InChIKey of 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The InChIKey is QGGWQHCIFBNOMV-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-6-7-11(2)14(12(10)9-15)16-13-5-4-8-17(13)3/h6-7H,4-5,8H2,1-3H3/b16-13+.
What are the key properties of 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile is sourced from PubChem (CID 3546113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).