3-chloro-4-(piperidin-1-ylamino)benzonitrile

C12H14ClN3 — CID 83016365

IUPAC3-chloro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClN3/c13-11-8-10(9-14)4-5-12(11)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2
InChIKeyTUNBZFNARTWRSH-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.02
Rot. Bonds2

About 3-chloro-4-(piperidin-1-ylamino)benzonitrile

3-chloro-4-(piperidin-1-ylamino)benzonitrile (PubChem CID 83016365) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-4-(piperidin-1-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(piperidin-1-ylamino)benzonitrile
PubChem CID83016365
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClN3/c13-11-8-10(9-14)4-5-12(11)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2
InChIKeyTUNBZFNARTWRSH-UHFFFAOYSA-N
XLogP3.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
N-(2-chlorophenyl)piperidin-1-amine
CID 66875878
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024
3-fluoro-4-(morpholin-4-ylamino)benzonitrile
CID 83016859
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016372
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107809313
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(piperidin-1-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(piperidin-1-ylamino)benzonitrile (CID 83016365) is 3-chloro-4-(piperidin-1-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(piperidin-1-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(piperidin-1-ylamino)benzonitrile is N#Cc1ccc(NN2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(piperidin-1-ylamino)benzonitrile?
The InChIKey is TUNBZFNARTWRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-11-8-10(9-14)4-5-12(11)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2.
What are the key properties of 3-chloro-4-(piperidin-1-ylamino)benzonitrile?
3-chloro-4-(piperidin-1-ylamino)benzonitrile has a molecular weight of 235.72 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(piperidin-1-ylamino)benzonitrile is sourced from PubChem (CID 83016365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).