4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine

C13H20N2O3S — CID 115893071

IUPAC4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-10(8-9-19(3)18)14-11(2)12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyGFOZWXNLGDKGTL-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.40
Rot. Bonds7

About 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine

4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine (PubChem CID 115893071) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
PubChem CID115893071
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-10(8-9-19(3)18)14-11(2)12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyGFOZWXNLGDKGTL-UHFFFAOYSA-N
XLogP2.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.40
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

N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
N-[1-(2-nitrophenyl)ethyl]-1-pyrazol-1-ylpropan-2-amine
CID 43749316
(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81348173
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
(1S)-1-cyclopentyl-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81385572
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084
N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine
CID 173309722
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine (CID 115893071) is 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine is CC(CCS(C)=O)NC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine?
The InChIKey is GFOZWXNLGDKGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(8-9-19(3)18)14-11(2)12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3.
What are the key properties of 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine?
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine has a molecular weight of 284.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine is sourced from PubChem (CID 115893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).