2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine

C16H18N2O2S — CID 60976525

IUPAC2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCCSc2ccccc2)cc1
InChIInChI=1S/C16H18N2O2S/c19-18(20)15-8-6-14(7-9-15)10-11-17-12-13-21-16-4-2-1-3-5-16/h1-9,17H,10-13H2
InChIKeyJLMXWZLTFLEFHO-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.52
Rot. Bonds8

About 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine

2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine (PubChem CID 60976525) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
PubChem CID60976525
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCCSc2ccccc2)cc1
InChIInChI=1S/C16H18N2O2S/c19-18(20)15-8-6-14(7-9-15)10-11-17-12-13-21-16-4-2-1-3-5-16/h1-9,17H,10-13H2
InChIKeyJLMXWZLTFLEFHO-UHFFFAOYSA-N
XLogP3.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.52
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'}

Analyze 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979676
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The IUPAC name of 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine (CID 60976525) is 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The canonical SMILES for 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine is O=[N+]([O-])c1ccc(CCNCCSc2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine?
The InChIKey is JLMXWZLTFLEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-18(20)15-8-6-14(7-9-15)10-11-17-12-13-21-16-4-2-1-3-5-16/h1-9,17H,10-13H2.
What are the key properties of 2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine?
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine has a molecular weight of 302.40 g/mol, XLogP of 3.52, 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-phenylsulfanylethyl)ethanamine is sourced from PubChem (CID 60976525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).