N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine

C13H15N3O2S — CID 115886152

IUPACN-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
SMILESCSC(C)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H15N3O2S/c1-9(19-2)8-15-11-5-6-12(16(17)18)10-4-3-7-14-13(10)11/h3-7,9,15H,8H2,1-2H3
InChIKeyOTAVACNRETXAGE-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.31
Rot. Bonds5

About N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine

N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine (PubChem CID 115886152) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
PubChem CID115886152
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
SMILESCSC(C)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H15N3O2S/c1-9(19-2)8-15-11-5-6-12(16(17)18)10-4-3-7-14-13(10)11/h3-7,9,15H,8H2,1-2H3
InChIKeyOTAVACNRETXAGE-UHFFFAOYSA-N
XLogP3.31
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
1-(2-fluorophenyl)-2-[(5-nitroquinolin-8-yl)amino]ethanol
CID 133351529
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
CID 133272703

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine?
The IUPAC name of N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine (CID 115886152) is N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine?
The canonical SMILES for N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine is CSC(C)CNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine?
The InChIKey is OTAVACNRETXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9(19-2)8-15-11-5-6-12(16(17)18)10-4-3-7-14-13(10)11/h3-7,9,15H,8H2,1-2H3.
What are the key properties of N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine?
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine has a molecular weight of 277.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 115886152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).