2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile

C16H11BrN4 — CID 103001604

IUPAC2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccnc2cc(N)ccc12
InChIInChI=1S/C16H11BrN4/c17-11-1-4-14(10(7-11)9-18)21-15-5-6-20-16-8-12(19)2-3-13(15)16/h1-8H,19H2,(H,20,21)
InChIKeyQPYIZXMLJQGXMO-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.19
Rot. Bonds2

About 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile

2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile (PubChem CID 103001604) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile
PubChem CID103001604
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccnc2cc(N)ccc12
InChIInChI=1S/C16H11BrN4/c17-11-1-4-14(10(7-11)9-18)21-15-5-6-20-16-8-12(19)2-3-13(15)16/h1-8H,19H2,(H,20,21)
InChIKeyQPYIZXMLJQGXMO-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

2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
CID 82692584
5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692015
4-N-(2,3-dimethylphenyl)quinoline-4,7-diamine
CID 103000338
4-N-(3-bromo-4-fluorophenyl)quinoline-4,7-diamine
CID 103001760
4-N-(2,3-dichlorophenyl)quinoline-4,7-diamine
CID 103000343
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
4-N-(2-ethoxyphenyl)quinoline-4,7-diamine
CID 103000246
7-bromo-N-(2,4-dimethoxyphenyl)quinolin-4-amine
CID 50877851
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
CID 82014339

Frequently Asked Questions

What is the IUPAC name of 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile (CID 103001604) is 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile is N#Cc1cc(Br)ccc1Nc1ccnc2cc(N)ccc12.
What is the InChIKey of 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile?
The InChIKey is QPYIZXMLJQGXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-11-1-4-14(10(7-11)9-18)21-15-5-6-20-16-8-12(19)2-3-13(15)16/h1-8H,19H2,(H,20,21).
What are the key properties of 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile?
2-[(7-aminoquinolin-4-yl)amino]-5-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 2-[(7-aminoquinolin-4-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 103001604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).