N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine

C11H16N2O3S — CID 113247006

IUPACN-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
SMILESCC(NCCS(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-9(12-6-7-17(2)16)10-4-3-5-11(8-10)13(14)15/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyBNDWEYQAPJBUIH-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.62
Rot. Bonds6

About N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine

N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine (PubChem CID 113247006) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
PubChem CID113247006
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
SMILESCC(NCCS(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-9(12-6-7-17(2)16)10-4-3-5-11(8-10)13(14)15/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyBNDWEYQAPJBUIH-UHFFFAOYSA-N
XLogP1.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine (CID 113247006) is N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine is CC(NCCS(C)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine?
The InChIKey is BNDWEYQAPJBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9(12-6-7-17(2)16)10-4-3-5-11(8-10)13(14)15/h3-5,8-9,12H,6-7H2,1-2H3.
What are the key properties of N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine?
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine has a molecular weight of 256.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 113247006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).