2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile

C15H20ClN3 — CID 63511005

IUPAC2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCCN(CC)C1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)13-6-5-12(10-17)15(16)9-13/h5-6,9,14H,3-4,7-8,11H2,1-2H3
InChIKeyAGPVXYKBTKDIPO-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.13
Rot. Bonds4

About 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile

2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 63511005) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID63511005
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCCN(CC)C1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)13-6-5-12(10-17)15(16)9-13/h5-6,9,14H,3-4,7-8,11H2,1-2H3
InChIKeyAGPVXYKBTKDIPO-UHFFFAOYSA-N
XLogP3.13
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
1-(2-chloro-4-pyridinyl)-N,N-diethylpyrrolidin-3-amine
CID 103757127
2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile
CID 121317493
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 70960757
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
CID 71996072
1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205
4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
CID 143882219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile (CID 63511005) is 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile is CCN(CC)C1CCN(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is AGPVXYKBTKDIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-18(4-2)14-7-8-19(11-14)13-6-5-12(10-17)15(16)9-13/h5-6,9,14H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 63511005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).