2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile

C13H16BrN3 — CID 114884923

IUPAC2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NC1CCC(N)CC1
InChIInChI=1S/C13H16BrN3/c14-12-2-1-3-13(11(12)8-15)17-10-6-4-9(16)5-7-10/h1-3,9-10,17H,4-7,16H2
InChIKeyFBPFVQWNVKZRAY-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.00
Rot. Bonds2

About 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile

2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile (PubChem CID 114884923) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
PubChem CID114884923
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NC1CCC(N)CC1
InChIInChI=1S/C13H16BrN3/c14-12-2-1-3-13(11(12)8-15)17-10-6-4-9(16)5-7-10/h1-3,9-10,17H,4-7,16H2
InChIKeyFBPFVQWNVKZRAY-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile (CID 114884923) is 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile is N#Cc1c(Br)cccc1NC1CCC(N)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile?
The InChIKey is FBPFVQWNVKZRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-12-2-1-3-13(11(12)8-15)17-10-6-4-9(16)5-7-10/h1-3,9-10,17H,4-7,16H2.
What are the key properties of 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile?
2-[(4-aminocyclohexyl)amino]-6-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 2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile is sourced from PubChem (CID 114884923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).