N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine

C14H20N2O3S — CID 104755044

IUPACN-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CSc1ccccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C14H20N2O3S/c1-2-15-12(11-7-8-19-9-11)10-20-14-6-4-3-5-13(14)16(17)18/h3-6,11-12,15H,2,7-10H2,1H3
InChIKeySSCTWNGEFAYXLI-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.70
Rot. Bonds7

About N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine

N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine (PubChem CID 104755044) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
PubChem CID104755044
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CSc1ccccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C14H20N2O3S/c1-2-15-12(11-7-8-19-9-11)10-20-14-6-4-3-5-13(14)16(17)18/h3-6,11-12,15H,2,7-10H2,1H3
InChIKeySSCTWNGEFAYXLI-UHFFFAOYSA-N
XLogP2.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.70
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

N-ethyl-1-(oxolan-3-yl)-2-phenylsulfanylethanamine
CID 65143618
N-ethyl-2-(4-fluorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 66070583
2-(3,4-dichlorophenyl)sulfanyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104755861
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
2-(1,3-dihydroisoindol-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104745923
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine
CID 104755038
N-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(oxolan-3-yl)ethanamine
CID 104756053
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
N-ethyl-2-(1-methyltetrazol-5-yl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 104755175
1-[2-(ethylamino)-2-(oxolan-3-yl)ethyl]quinolin-2-one
CID 104747727
1-[2-(ethylamino)-2-(oxolan-3-yl)ethyl]-3,4-dihydroquinolin-2-one
CID 104747148
N-[2-(2,4-dimethylphenyl)sulfanyl-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755255

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine (CID 104755044) is N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine is CCNC(CSc1ccccc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is SSCTWNGEFAYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-15-12(11-7-8-19-9-11)10-20-14-6-4-3-5-13(14)16(17)18/h3-6,11-12,15H,2,7-10H2,1H3.
What are the key properties of N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 296.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104755044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).