2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile

C13H16ClN3 — CID 114794369

IUPAC2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCC1CCCN1
InChIInChI=1S/C13H16ClN3/c14-12-4-1-5-13(11(12)9-15)17-8-6-10-3-2-7-16-10/h1,4-5,10,16-17H,2-3,6-8H2
InChIKeyDDSHAKDQRKNFFD-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.77
Rot. Bonds4

About 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile

2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile (PubChem CID 114794369) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
PubChem CID114794369
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCC1CCCN1
InChIInChI=1S/C13H16ClN3/c14-12-4-1-5-13(11(12)9-15)17-8-6-10-3-2-7-16-10/h1,4-5,10,16-17H,2-3,6-8H2
InChIKeyDDSHAKDQRKNFFD-UHFFFAOYSA-N
XLogP2.77
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-6-(2-pyrrolidin-2-ylethylamino)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-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
CID 62497677
2-chloro-6-(2-piperidin-3-ylethylamino)benzonitrile
CID 63629760
2-chloro-6-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63870686
6-(2-pyrrolidin-2-ylethylamino)pyridine-2-carbonitrile
CID 114794421
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065
3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 107111505
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982752
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile (CID 114794369) is 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCCC1CCCN1.
What is the InChIKey of 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile?
The InChIKey is DDSHAKDQRKNFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-12-4-1-5-13(11(12)9-15)17-8-6-10-3-2-7-16-10/h1,4-5,10,16-17H,2-3,6-8H2.
What are the key properties of 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile?
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile is sourced from PubChem (CID 114794369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).