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

C12H18N2O3S — CID 115668079

IUPAC3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCCCS(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-10(13-7-4-8-18(2)17)11-5-3-6-12(9-11)14(15)16/h3,5-6,9-10,13H,4,7-8H2,1-2H3
InChIKeyWGOWIINIAMDWID-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.01
Rot. Bonds7

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

3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (PubChem CID 115668079) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
PubChem CID115668079
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCCCS(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-10(13-7-4-8-18(2)17)11-5-3-6-12(9-11)14(15)16/h3,5-6,9-10,13H,4,7-8H2,1-2H3
InChIKeyWGOWIINIAMDWID-UHFFFAOYSA-N
XLogP2.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
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-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (CID 115668079) is 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is CC(NCCCS(C)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is WGOWIINIAMDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-10(13-7-4-8-18(2)17)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-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 270.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115668079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).