N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine

C13H21N3O2S — CID 103780075

IUPACN-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
SMILESCCC(CC)(CNc1nc(C)ccc1[N+](=O)[O-])SC
InChIInChI=1S/C13H21N3O2S/c1-5-13(6-2,19-4)9-14-12-11(16(17)18)8-7-10(3)15-12/h7-8H,5-6,9H2,1-4H3,(H,14,15)
InChIKeyLZFMZELKNAUZER-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.63
Rot. Bonds7

About N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine

N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine (PubChem CID 103780075) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
PubChem CID103780075
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
SMILESCCC(CC)(CNc1nc(C)ccc1[N+](=O)[O-])SC
InChIInChI=1S/C13H21N3O2S/c1-5-13(6-2,19-4)9-14-12-11(16(17)18)8-7-10(3)15-12/h7-8H,5-6,9H2,1-4H3,(H,14,15)
InChIKeyLZFMZELKNAUZER-UHFFFAOYSA-N
XLogP3.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.63
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

6-methyl-N-(2-methyl-2-phenylpropyl)-3-nitropyridin-2-amine
CID 81140719
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-(2,2-dimethylbutyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 103466734
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189
N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81139764
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997
N-(2-ethylhexyl)-6-methyl-3-nitropyridin-2-amine
CID 107816616

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine (CID 103780075) is N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine is CCC(CC)(CNc1nc(C)ccc1[N+](=O)[O-])SC.
What is the InChIKey of N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine?
The InChIKey is LZFMZELKNAUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-5-13(6-2,19-4)9-14-12-11(16(17)18)8-7-10(3)15-12/h7-8H,5-6,9H2,1-4H3,(H,14,15).
What are the key properties of N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine?
N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 103780075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).