N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline

C15H25N3O2S — CID 107351594

IUPACN-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)C(C)CCSC)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-16-15-13(7-6-8-14(15)18(19)20)11-17(3)12(2)9-10-21-4/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyNRUPSOAICASZFA-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.60
Rot. Bonds9

About N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline

N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline (PubChem CID 107351594) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
PubChem CID107351594
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)C(C)CCSC)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-16-15-13(7-6-8-14(15)18(19)20)11-17(3)12(2)9-10-21-4/h6-8,12,16H,5,9-11H2,1-4H3
InChIKeyNRUPSOAICASZFA-UHFFFAOYSA-N
XLogP3.60
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.60
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-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline (CID 107351594) is N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline is CCNc1c(CN(C)C(C)CCSC)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline?
The InChIKey is NRUPSOAICASZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-16-15-13(7-6-8-14(15)18(19)20)11-17(3)12(2)9-10-21-4/h6-8,12,16H,5,9-11H2,1-4H3.
What are the key properties of N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline?
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline has a molecular weight of 311.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).