N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine

C12H18N2O5S — CID 62116916

IUPACN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S/c1-3-13-9-10-4-5-11(14(15)16)12(8-10)19-6-7-20(2,17)18/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyISAFXYYTEPQTBL-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.13
Rot. Bonds8

About N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine

N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 62116916) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID62116916
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S/c1-3-13-9-10-4-5-11(14(15)16)12(8-10)19-6-7-20(2,17)18/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyISAFXYYTEPQTBL-UHFFFAOYSA-N
XLogP1.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine (CID 62116916) is N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine is CCNCc1ccc([N+](=O)[O-])c(OCCS(C)(=O)=O)c1.
What is the InChIKey of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is ISAFXYYTEPQTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-13-9-10-4-5-11(14(15)16)12(8-10)19-6-7-20(2,17)18/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine?
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 302.35 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 62116916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).