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

C12H18N2O3S — CID 113487445

IUPAC3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCS(=O)CCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3S/c1-18(17)10-2-8-13-9-7-11-3-5-12(6-4-11)14(15)16/h3-6,13H,2,7-10H2,1H3
InChIKeyZPVJSPPACUSTKT-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.50
Rot. Bonds8

About 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine

3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 113487445) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID113487445
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCS(=O)CCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3S/c1-18(17)10-2-8-13-9-7-11-3-5-12(6-4-11)14(15)16/h3-6,13H,2,7-10H2,1H3
InChIKeyZPVJSPPACUSTKT-UHFFFAOYSA-N
XLogP1.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.50
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-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (CID 113487445) is 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is CS(=O)CCCNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is ZPVJSPPACUSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-18(17)10-2-8-13-9-7-11-3-5-12(6-4-11)14(15)16/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 270.35 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 113487445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).