3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile

C13H15N3 — CID 4203721

IUPAC3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
SMILESCc1cccc(C#N)c1/N=C1\CCCN1C
InChIInChI=1S/C13H15N3/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2/h3,5-6H,4,7-8H2,1-2H3/b15-12+
InChIKeyAQWLLFMZTAYQOA-NTCAYCPXSA-N
MW213.28 g/mol
LogP2.62
Rot. Bonds1

About 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile

3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile (PubChem CID 4203721) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
PubChem CID4203721
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile
SMILESCc1cccc(C#N)c1/N=C1\CCCN1C
InChIInChI=1S/C13H15N3/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2/h3,5-6H,4,7-8H2,1-2H3/b15-12+
InChIKeyAQWLLFMZTAYQOA-NTCAYCPXSA-N
XLogP2.62
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile (CID 4203721) is 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile is Cc1cccc(C#N)c1/N=C1\CCCN1C.
What is the InChIKey of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
The InChIKey is AQWLLFMZTAYQOA-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H15N3/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2/h3,5-6H,4,7-8H2,1-2H3/b15-12+.
What are the key properties of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile?
3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile is sourced from PubChem (CID 4203721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).