5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile

C14H19N3 — CID 107931573

IUPAC5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
SMILESCc1ccc(NCCC2CCNC2)c(C#N)c1
InChIInChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-7-5-12-4-6-16-10-12/h2-3,8,12,16-17H,4-7,10H2,1H3
InChIKeyYBZDMTUSDTVGFG-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.28
Rot. Bonds4

About 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile

5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile (PubChem CID 107931573) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
PubChem CID107931573
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
SMILESCc1ccc(NCCC2CCNC2)c(C#N)c1
InChIInChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-7-5-12-4-6-16-10-12/h2-3,8,12,16-17H,4-7,10H2,1H3
InChIKeyYBZDMTUSDTVGFG-UHFFFAOYSA-N
XLogP2.28
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
CID 107931532
2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107280703
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
4-chloro-2-(2-piperidin-3-ylethylamino)benzonitrile
CID 55247842
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-(pyrrolidin-3-ylmethylamino)benzonitrile
CID 80563808
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
2-fluoro-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054195
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210856

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile (CID 107931573) is 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile is Cc1ccc(NCCC2CCNC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile?
The InChIKey is YBZDMTUSDTVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-7-5-12-4-6-16-10-12/h2-3,8,12,16-17H,4-7,10H2,1H3.
What are the key properties of 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile?
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile is sourced from PubChem (CID 107931573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).