1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine

C13H16N4O2 — CID 63731820

IUPAC1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O2/c1-2-9(14)8-16-11-5-6-12(17(18)19)10-4-3-7-15-13(10)11/h3-7,9,16H,2,8,14H2,1H3
InChIKeyLEKFAHVKXGYKFY-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.29
Rot. Bonds5

About 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine

1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine (PubChem CID 63731820) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
PubChem CID63731820
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O2/c1-2-9(14)8-16-11-5-6-12(17(18)19)10-4-3-7-15-13(10)11/h3-7,9,16H,2,8,14H2,1H3
InChIKeyLEKFAHVKXGYKFY-UHFFFAOYSA-N
XLogP2.29
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
1-(2-fluorophenyl)-2-[(5-nitroquinolin-8-yl)amino]ethanol
CID 133351529
3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
CID 106346065
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine?
The IUPAC name of 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine (CID 63731820) is 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine is CCC(N)CNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine?
The InChIKey is LEKFAHVKXGYKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-9(14)8-16-11-5-6-12(17(18)19)10-4-3-7-15-13(10)11/h3-7,9,16H,2,8,14H2,1H3.
What are the key properties of 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine?
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine is sourced from PubChem (CID 63731820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).