1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine

C14H20N2O4S — CID 64904556

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-2-15-13(12-7-8-21(19,20)10-12)9-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3
InChIKeySXARTYVCVWSEIA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.55
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine (PubChem CID 64904556) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine
PubChem CID64904556
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-2-15-13(12-7-8-21(19,20)10-12)9-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3
InChIKeySXARTYVCVWSEIA-UHFFFAOYSA-N
XLogP1.55
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
1-cyclohexyl-N-ethyl-3-(2-nitrophenyl)propan-2-amine
CID 61064433
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
N-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
N-ethyl-3-methyl-1-(2-nitrophenyl)hexan-2-amine
CID 61064607
N-ethyl-1-(furan-2-yl)-2-(2-nitrophenyl)ethanamine
CID 61065322
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine (CID 64904556) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine is CCNC(Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine?
The InChIKey is SXARTYVCVWSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-15-13(12-7-8-21(19,20)10-12)9-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine has a molecular weight of 312.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 64904556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).