2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline

C14H14N2O3S — CID 81181742

IUPAC2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
SMILESCc1cc(S(=O)Cc2cccc([N+](=O)[O-])c2)ccc1N
InChIInChI=1S/C14H14N2O3S/c1-10-7-13(5-6-14(10)15)20(19)9-11-3-2-4-12(8-11)16(17)18/h2-8H,9,15H2,1H3
InChIKeyXBKBUHOOYNJJKF-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.79
Rot. Bonds4

About 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline

2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline (PubChem CID 81181742) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
PubChem CID81181742
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
SMILESCc1cc(S(=O)Cc2cccc([N+](=O)[O-])c2)ccc1N
InChIInChI=1S/C14H14N2O3S/c1-10-7-13(5-6-14(10)15)20(19)9-11-3-2-4-12(8-11)16(17)18/h2-8H,9,15H2,1H3
InChIKeyXBKBUHOOYNJJKF-UHFFFAOYSA-N
XLogP2.79
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 71997901
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
4-amino-3-methylbenzenesulfinate
CID 57056703
N-[3-[(3-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
CID 151797824

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline (CID 81181742) is 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline is Cc1cc(S(=O)Cc2cccc([N+](=O)[O-])c2)ccc1N.
What is the InChIKey of 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is XBKBUHOOYNJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-10-7-13(5-6-14(10)15)20(19)9-11-3-2-4-12(8-11)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline?
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 290.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81181742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).