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

C15H16N2O2S — CID 2850630

IUPAC2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
SMILESCSc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-9-13(17(18)19)5-8-15(11)16-10-12-3-6-14(20-2)7-4-12/h3-9,16H,10H2,1-2H3
InChIKeySZFSSXLAHVOKLB-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.24
Rot. Bonds5

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

2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline (PubChem CID 2850630) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
PubChem CID2850630
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
SMILESCSc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-9-13(17(18)19)5-8-15(11)16-10-12-3-6-14(20-2)7-4-12/h3-9,16H,10H2,1-2H3
InChIKeySZFSSXLAHVOKLB-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline (CID 2850630) is 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline is CSc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline?
The InChIKey is SZFSSXLAHVOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-9-13(17(18)19)5-8-15(11)16-10-12-3-6-14(20-2)7-4-12/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline?
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline has a molecular weight of 288.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 2850630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).