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

C13H17N3 — CID 55134635

IUPAC4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NC2CCN(C)C2)c1
InChIInChI=1S/C13H17N3/c1-10-3-4-11(8-14)13(7-10)15-12-5-6-16(2)9-12/h3-4,7,12,15H,5-6,9H2,1-2H3
InChIKeyDPWIITOMEIDPAT-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.98
Rot. Bonds2

About 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile

4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 55134635) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID55134635
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NC2CCN(C)C2)c1
InChIInChI=1S/C13H17N3/c1-10-3-4-11(8-14)13(7-10)15-12-5-6-16(2)9-12/h3-4,7,12,15H,5-6,9H2,1-2H3
InChIKeyDPWIITOMEIDPAT-UHFFFAOYSA-N
XLogP1.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile (CID 55134635) is 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile is Cc1ccc(C#N)c(NC2CCN(C)C2)c1.
What is the InChIKey of 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is DPWIITOMEIDPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-3-4-11(8-14)13(7-10)15-12-5-6-16(2)9-12/h3-4,7,12,15H,5-6,9H2,1-2H3.
What are the key properties of 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile?
4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 55134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).