4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile

C13H16ClN3 — CID 63092581

IUPAC4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2CCC(N)CC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1,6-7,10-11,17H,2-5,16H2
InChIKeyITPBLJLYBURYKF-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.89
Rot. Bonds2

About 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile

4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile (PubChem CID 63092581) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
PubChem CID63092581
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2CCC(N)CC2)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1,6-7,10-11,17H,2-5,16H2
InChIKeyITPBLJLYBURYKF-UHFFFAOYSA-N
XLogP2.89
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile (CID 63092581) is 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile is N#Cc1ccc(NC2CCC(N)CC2)c(Cl)c1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile?
The InChIKey is ITPBLJLYBURYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1,6-7,10-11,17H,2-5,16H2.
What are the key properties of 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile?
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 63092581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).