2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine

C13H20N2O2S — CID 114268580

IUPAC2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
SMILESCC(C)SCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-11(2)18-10-9-14-8-7-12-3-5-13(6-4-12)15(16)17/h3-6,11,14H,7-10H2,1-2H3
InChIKeyXZJGNHPMXYSBDK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.87
Rot. Bonds8

About 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine

2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine (PubChem CID 114268580) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
PubChem CID114268580
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
SMILESCC(C)SCCNCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-11(2)18-10-9-14-8-7-12-3-5-13(6-4-12)15(16)17/h3-6,11,14H,7-10H2,1-2H3
InChIKeyXZJGNHPMXYSBDK-UHFFFAOYSA-N
XLogP2.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.87
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

4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine?
The IUPAC name of 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine (CID 114268580) is 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine?
The canonical SMILES for 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine is CC(C)SCCNCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine?
The InChIKey is XZJGNHPMXYSBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11(2)18-10-9-14-8-7-12-3-5-13(6-4-12)15(16)17/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine?
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine has a molecular weight of 268.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine is sourced from PubChem (CID 114268580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).