3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile

C12H12ClN3 — CID 55220672

IUPAC3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
SMILESCCN(CCC#N)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3/c1-2-16(7-3-6-14)12-5-4-10(9-15)8-11(12)13/h4-5,8H,2-3,7H2,1H3
InChIKeyMOGRCLRTBRYANF-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile

3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile (PubChem CID 55220672) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
PubChem CID55220672
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
SMILESCCN(CCC#N)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3/c1-2-16(7-3-6-14)12-5-4-10(9-15)8-11(12)13/h4-5,8H,2-3,7H2,1H3
InChIKeyMOGRCLRTBRYANF-UHFFFAOYSA-N
XLogP2.95
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-cyano-N-ethylanilino)acetamide
CID 103102412
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
3-chloro-4-(N-ethyl-3-fluoroanilino)benzonitrile
CID 63510151
3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile
CID 63509825
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile (CID 55220672) is 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile is CCN(CCC#N)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile?
The InChIKey is MOGRCLRTBRYANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-2-16(7-3-6-14)12-5-4-10(9-15)8-11(12)13/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile?
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile is sourced from PubChem (CID 55220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).