3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline

C15H16N2O2S — CID 43297261

IUPAC3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
SMILESCSc1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H16N2O2S/c1-11(12-6-8-14(9-7-12)17(18)19)16-13-4-3-5-15(10-13)20-2/h3-11,16H,1-2H3
InChIKeyRBXHEGBMICPFRQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.49
Rot. Bonds5

About 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline

3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline (PubChem CID 43297261) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
PubChem CID43297261
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
SMILESCSc1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H16N2O2S/c1-11(12-6-8-14(9-7-12)17(18)19)16-13-4-3-5-15(10-13)20-2/h3-11,16H,1-2H3
InChIKeyRBXHEGBMICPFRQ-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
3-[1-(4-nitrophenyl)ethylamino]phenol
CID 43297394
N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline
CID 43107208
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline (CID 43297261) is 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline is CSc1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline?
The InChIKey is RBXHEGBMICPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11(12-6-8-14(9-7-12)17(18)19)16-13-4-3-5-15(10-13)20-2/h3-11,16H,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline?
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline has a molecular weight of 288.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43297261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).