3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile

C13H16BrN3 — CID 102819135

IUPAC3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(NC2CCC(N)CC2)c1
InChIInChI=1S/C13H16BrN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2
InChIKeyHGMYWMQOYUVTBY-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.00
Rot. Bonds2

About 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile

3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile (PubChem CID 102819135) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile
PubChem CID102819135
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(NC2CCC(N)CC2)c1
InChIInChI=1S/C13H16BrN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2
InChIKeyHGMYWMQOYUVTBY-UHFFFAOYSA-N
XLogP3.00
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile
CID 102819134
3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 102822285
3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile
CID 102816981
3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 102816831
3-bromo-5-(cyclohexylmethylamino)benzonitrile
CID 102815338
2-[(4-aminocyclohexyl)amino]-6-methylpyridine-4-carbonitrile
CID 114768292
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
CID 102816464
4-N-(3,5-dichlorophenyl)cyclohexane-1,4-diamine
CID 79724077
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
CID 114884923
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
CID 102817109

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile?
The IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile (CID 102819135) is 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile?
The canonical SMILES for 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile is N#Cc1cc(Br)cc(NC2CCC(N)CC2)c1.
What is the InChIKey of 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile?
The InChIKey is HGMYWMQOYUVTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2.
What are the key properties of 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile?
3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile has a molecular weight of 294.20 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 102819135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).