2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

C13H16ClN3 — CID 106024724

IUPAC2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyMWKJAXUAOYYZKE-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 106024724) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID106024724
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyMWKJAXUAOYYZKE-UHFFFAOYSA-N
XLogP2.72
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
CID 62497677
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]pyridine-3-carbonitrile
CID 81061136
2-chloro-6-(thian-2-ylmethylamino)benzonitrile
CID 80601183
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 62501418
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
6-chloro-N-[(1-methylpiperidin-2-yl)methyl]pyridin-2-amine
CID 63586179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (CID 106024724) is 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is CN1CCCC1CNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is MWKJAXUAOYYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3.
What are the key properties of 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 106024724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).