2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

C17H24ClN3 — CID 43308808

IUPAC2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-16-5-4-15(12-19)17(18)11-16/h4-5,11,13-14,20H,3,6-10H2,1-2H3
InChIKeyFNYFHJCSKMGQOY-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.13
Rot. Bonds5

About 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (PubChem CID 43308808) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
PubChem CID43308808
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-16-5-4-15(12-19)17(18)11-16/h4-5,11,13-14,20H,3,6-10H2,1-2H3
InChIKeyFNYFHJCSKMGQOY-UHFFFAOYSA-N
XLogP4.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 82693504
5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
CID 62316616
2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43686795
4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
CID 104819789
2,6-dichloro-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 65467589
4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 62105765
4-chloro-3-fluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43721347
4-(1-cyclohexylethylamino)benzene-1,2-dicarbonitrile
CID 107788205
4-chloro-3-methoxy-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 107620998
4-chloro-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43308115
3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (CID 43308808) is 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is CCCN1CCC(C(C)Nc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The InChIKey is FNYFHJCSKMGQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-16-5-4-15(12-19)17(18)11-16/h4-5,11,13-14,20H,3,6-10H2,1-2H3.
What are the key properties of 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile has a molecular weight of 305.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 43308808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).