3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile

C13H16ClN3 — CID 114003381

IUPAC3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2Cl)CN1C
InChIInChI=1S/C13H16ClN3/c1-9-5-11(8-17(9)2)16-13-4-3-10(7-15)6-12(13)14/h3-4,6,9,11,16H,5,8H2,1-2H3
InChIKeyNSOWTUNKZYADTH-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.72
Rot. Bonds2

About 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile

3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 114003381) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID114003381
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2Cl)CN1C
InChIInChI=1S/C13H16ClN3/c1-9-5-11(8-17(9)2)16-13-4-3-10(7-15)6-12(13)14/h3-4,6,9,11,16H,5,8H2,1-2H3
InChIKeyNSOWTUNKZYADTH-UHFFFAOYSA-N
XLogP2.72
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82014852
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
N-(2-chloro-4,5-dimethoxyphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466523
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
CID 81466228
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
1,5-dimethyl-N-(2,4,6-trichlorophenyl)pyrrolidin-3-amine
CID 81466036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile (CID 114003381) is 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile is CC1CC(Nc2ccc(C#N)cc2Cl)CN1C.
What is the InChIKey of 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is NSOWTUNKZYADTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-5-11(8-17(9)2)16-13-4-3-10(7-15)6-12(13)14/h3-4,6,9,11,16H,5,8H2,1-2H3.
What are the key properties of 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile?
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 114003381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).