3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide

C13H15BrN4O — CID 106949644

IUPAC3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C13H15BrN4O/c1-7(4-12(16)19)18-11-3-2-10(15)9-5-8(14)6-17-13(9)11/h2-3,5-7,18H,4,15H2,1H3,(H2,16,19)
InChIKeyGWMNXLVFESNLKU-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.26
Rot. Bonds4

About 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide

3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide (PubChem CID 106949644) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide.

Molecular Properties

Compound Name3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide
PubChem CID106949644
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C13H15BrN4O/c1-7(4-12(16)19)18-11-3-2-10(15)9-5-8(14)6-17-13(9)11/h2-3,5-7,18H,4,15H2,1H3,(H2,16,19)
InChIKeyGWMNXLVFESNLKU-UHFFFAOYSA-N
XLogP2.26
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
CID 106949431
3-bromo-8-N-pentan-2-ylquinoline-5,8-diamine
CID 106948910
2-[(5-amino-3-bromoquinolin-8-yl)amino]-N-ethylpropanamide
CID 106949177
3-bromo-8-N-(1-pyrrolidin-1-ylpropan-2-yl)quinoline-5,8-diamine
CID 106949172
3-bromo-8-N-(1-thiophen-2-ylpropan-2-yl)quinoline-5,8-diamine
CID 106949355
3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703
3-[(5-bromo-2-pyridinyl)amino]butanamide
CID 115684979
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
CID 106949268
3-bromo-8-N-(1-cyclopropylbutan-2-yl)quinoline-5,8-diamine
CID 106949397
3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
CID 106949477
1-[(5-amino-3-bromoquinolin-8-yl)amino]pentan-3-ol
CID 106949641
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
CID 106949636

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide?
The IUPAC name of 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide (CID 106949644) is 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide.
What is the SMILES notation for 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide?
The canonical SMILES for 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide is CC(CC(N)=O)Nc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide?
The InChIKey is GWMNXLVFESNLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-7(4-12(16)19)18-11-3-2-10(15)9-5-8(14)6-17-13(9)11/h2-3,5-7,18H,4,15H2,1H3,(H2,16,19).
What are the key properties of 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide?
3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide has a molecular weight of 323.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-bromoquinolin-8-yl)amino]butanamide is sourced from PubChem (CID 106949644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).