N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline

C14H22N2O3S — CID 80724710

IUPACN-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCC(C)CSC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3S/c1-4-5-19-14-7-12(6-13(8-14)16(17)18)15-9-11(2)10-20-3/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyBYDBYTZUETVVHR-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.79
Rot. Bonds9

About N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline

N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline (PubChem CID 80724710) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
PubChem CID80724710
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCC(C)CSC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3S/c1-4-5-19-14-7-12(6-13(8-14)16(17)18)15-9-11(2)10-20-3/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyBYDBYTZUETVVHR-UHFFFAOYSA-N
XLogP3.79
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.79
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-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
CID 80732434
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-[(4-methylthiophen-3-yl)methyl]-3-nitro-5-propoxyaniline
CID 80725090
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline (CID 80724710) is N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline is CCCOc1cc(NCC(C)CSC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline?
The InChIKey is BYDBYTZUETVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-5-19-14-7-12(6-13(8-14)16(17)18)15-9-11(2)10-20-3/h6-8,11,15H,4-5,9-10H2,1-3H3.
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline?
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline has a molecular weight of 298.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80724710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).