4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile

C16H11BrN4 — CID 107787222

IUPAC4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(Nc2ccnc3c(N)cccc23)c(Br)c1
InChIInChI=1S/C16H11BrN4/c17-12-8-10(9-18)4-5-15(12)21-14-6-7-20-16-11(14)2-1-3-13(16)19/h1-8H,19H2,(H,20,21)
InChIKeyBUGKHIBOQBVAEO-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.19
Rot. Bonds2

About 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile

4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile (PubChem CID 107787222) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile
PubChem CID107787222
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(Nc2ccnc3c(N)cccc23)c(Br)c1
InChIInChI=1S/C16H11BrN4/c17-12-8-10(9-18)4-5-15(12)21-14-6-7-20-16-11(14)2-1-3-13(16)19/h1-8H,19H2,(H,20,21)
InChIKeyBUGKHIBOQBVAEO-UHFFFAOYSA-N
XLogP4.19
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
CID 82692584
4-(8-aminoquinolin-5-yl)oxy-3-bromobenzonitrile
CID 116525586
3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
4-N-(2,5-dimethylphenyl)quinoline-4,8-diamine
CID 83060646
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
4-N-(3,4-dimethylphenyl)quinoline-4,8-diamine
CID 83060283
4-N-(2-chloro-5-methylphenyl)quinoline-4,8-diamine
CID 107633881
4-[(5-amino-1,3-thiazol-2-yl)amino]-3-bromobenzonitrile
CID 107787200

Frequently Asked Questions

What is the IUPAC name of 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile (CID 107787222) is 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile is N#Cc1ccc(Nc2ccnc3c(N)cccc23)c(Br)c1.
What is the InChIKey of 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile?
The InChIKey is BUGKHIBOQBVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-12-8-10(9-18)4-5-15(12)21-14-6-7-20-16-11(14)2-1-3-13(16)19/h1-8H,19H2,(H,20,21).
What are the key properties of 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile?
4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile has a molecular weight of 339.20 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-aminoquinolin-4-yl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 107787222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).