N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine

C11H16N2O3S — CID 63965329

IUPACN-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
SMILESCSCCNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-17-9-7-12-6-8-16-11-4-2-10(3-5-11)13(14)15/h2-5,12H,6-9H2,1H3
InChIKeyIEWHITGVKAVJJG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.93
Rot. Bonds8

About N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine

N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine (PubChem CID 63965329) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
PubChem CID63965329
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
SMILESCSCCNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-17-9-7-12-6-8-16-11-4-2-10(3-5-11)13(14)15/h2-5,12H,6-9H2,1H3
InChIKeyIEWHITGVKAVJJG-UHFFFAOYSA-N
XLogP1.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.93
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

N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
1-nitro-4-[4-[2-[2-[4-(4-nitrophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128112
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine (CID 63965329) is N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine is CSCCNCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine?
The InChIKey is IEWHITGVKAVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-17-9-7-12-6-8-16-11-4-2-10(3-5-11)13(14)15/h2-5,12H,6-9H2,1H3.
What are the key properties of N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine?
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine has a molecular weight of 256.33 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 63965329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).