3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine

C12H18N2O4S — CID 54904526

IUPAC3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S/c1-10(13-7-4-8-19(2,17)18)11-5-3-6-12(9-11)14(15)16/h3,5-6,9-10,13H,4,7-8H2,1-2H3
InChIKeyLMCUBJZADDVZIR-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.68
Rot. Bonds7

About 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine

3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (PubChem CID 54904526) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
PubChem CID54904526
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S/c1-10(13-7-4-8-19(2,17)18)11-5-3-6-12(9-11)14(15)16/h3,5-6,9-10,13H,4,7-8H2,1-2H3
InChIKeyLMCUBJZADDVZIR-UHFFFAOYSA-N
XLogP1.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.68
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-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (CID 54904526) is 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is CC(NCCCS(C)(=O)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is LMCUBJZADDVZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-10(13-7-4-8-19(2,17)18)11-5-3-6-12(9-11)14(15)16/h3,5-6,9-10,13H,4,7-8H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 286.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 54904526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).