N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine

C14H17N3O2S — CID 115637728

IUPACN-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
SMILESCSCCC(C)Nc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H17N3O2S/c1-10(7-9-20-2)16-12-5-6-13(17(18)19)11-4-3-8-15-14(11)12/h3-6,8,10,16H,7,9H2,1-2H3
InChIKeyBBPJIADLDMLQAF-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.70
Rot. Bonds6

About N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine

N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine (PubChem CID 115637728) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
PubChem CID115637728
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
SMILESCSCCC(C)Nc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H17N3O2S/c1-10(7-9-20-2)16-12-5-6-13(17(18)19)11-4-3-8-15-14(11)12/h3-6,8,10,16H,7,9H2,1-2H3
InChIKeyBBPJIADLDMLQAF-UHFFFAOYSA-N
XLogP3.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.70
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

N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(dicyclopropylmethyl)-5-nitroquinolin-8-amine
CID 60723743
3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
CID 106346065
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine (CID 115637728) is N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine is CSCCC(C)Nc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine?
The InChIKey is BBPJIADLDMLQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(7-9-20-2)16-12-5-6-13(17(18)19)11-4-3-8-15-14(11)12/h3-6,8,10,16H,7,9H2,1-2H3.
What are the key properties of N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine?
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine has a molecular weight of 291.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 115637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).