N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine

C14H17N3O2S — CID 115622183

IUPACN-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
SMILESCSC(C)CCNc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-10(20-2)7-9-16-13-6-5-12-11(4-3-8-15-12)14(13)17(18)19/h3-6,8,10,16H,7,9H2,1-2H3
InChIKeyVWONOPZZNWUHCT-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.70
Rot. Bonds6

About N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine

N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine (PubChem CID 115622183) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
PubChem CID115622183
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
SMILESCSC(C)CCNc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-10(20-2)7-9-16-13-6-5-12-11(4-3-8-15-12)14(13)17(18)19/h3-6,8,10,16H,7,9H2,1-2H3
InChIKeyVWONOPZZNWUHCT-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

5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115637438
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N-(2-ethoxypropyl)-5-nitroquinolin-6-amine
CID 115658194
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
CID 86938939
6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
CID 104854563

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The IUPAC name of N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine (CID 115622183) is N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine.
What is the SMILES notation for N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The canonical SMILES for N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine is CSC(C)CCNc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The InChIKey is VWONOPZZNWUHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(20-2)7-9-16-13-6-5-12-11(4-3-8-15-12)14(13)17(18)19/h3-6,8,10,16H,7,9H2,1-2H3.
What are the key properties of N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-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-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine is sourced from PubChem (CID 115622183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).