2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline

C15H16N2O3S — CID 775330

IUPAC2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(SC)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-15-8-5-12(17(18)19)9-14(15)16-10-11-3-6-13(21-2)7-4-11/h3-9,16H,10H2,1-2H3
InChIKeyOZZISYVLOSCKMR-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.94
Rot. Bonds6

About 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline

2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline (PubChem CID 775330) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
PubChem CID775330
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(SC)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-15-8-5-12(17(18)19)9-14(15)16-10-11-3-6-13(21-2)7-4-11/h3-9,16H,10H2,1-2H3
InChIKeyOZZISYVLOSCKMR-UHFFFAOYSA-N
XLogP3.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.94
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

2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
CID 4743352
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitroanilino)acetamide
CID 33173731
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline (CID 775330) is 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc(SC)cc1.
What is the InChIKey of 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The InChIKey is OZZISYVLOSCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-15-8-5-12(17(18)19)9-14(15)16-10-11-3-6-13(21-2)7-4-11/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline has a molecular weight of 304.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 775330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).