N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine

C14H17N3O2S — CID 115637438

IUPACN-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
SMILESCSCCCCNc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-20-10-3-2-8-16-13-7-6-12-11(5-4-9-15-12)14(13)17(18)19/h4-7,9,16H,2-3,8,10H2,1H3
InChIKeyOBTAGIHYGRLOLL-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.70
Rot. Bonds7

About N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine

N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine (PubChem CID 115637438) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
PubChem CID115637438
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
SMILESCSCCCCNc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2S/c1-20-10-3-2-8-16-13-7-6-12-11(5-4-9-15-12)14(13)17(18)19/h4-7,9,16H,2-3,8,10H2,1H3
InChIKeyOBTAGIHYGRLOLL-UHFFFAOYSA-N
XLogP3.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
CID 86938939
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
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
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
5-nitro-N-(1,2-oxazol-3-ylmethyl)quinolin-6-amine
CID 79488548
N-(2-ethoxypropyl)-5-nitroquinolin-6-amine
CID 115658194

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The IUPAC name of N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine (CID 115637438) is N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The canonical SMILES for N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine is CSCCCCNc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
The InChIKey is OBTAGIHYGRLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-20-10-3-2-8-16-13-7-6-12-11(5-4-9-15-12)14(13)17(18)19/h4-7,9,16H,2-3,8,10H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine?
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine has a molecular weight of 291.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine is sourced from PubChem (CID 115637438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).