2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline

C13H20N2O3S — CID 133341357

IUPAC2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCC(C)(C)SC
InChIInChI=1S/C13H20N2O3S/c1-13(2,19-4)9-14-12-6-5-11(15(16)17)7-10(12)8-18-3/h5-7,14H,8-9H2,1-4H3
InChIKeyWPRCBBSGEDJPJZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.29
Rot. Bonds7

About 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline

2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline (PubChem CID 133341357) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
PubChem CID133341357
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCC(C)(C)SC
InChIInChI=1S/C13H20N2O3S/c1-13(2,19-4)9-14-12-6-5-11(15(16)17)7-10(12)8-18-3/h5-7,14H,8-9H2,1-4H3
InChIKeyWPRCBBSGEDJPJZ-UHFFFAOYSA-N
XLogP3.29
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.29
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-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
CID 96566438
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
CID 66836115
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline?
The IUPAC name of 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline (CID 133341357) is 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline?
The canonical SMILES for 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline is COCc1cc([N+](=O)[O-])ccc1NCC(C)(C)SC.
What is the InChIKey of 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline?
The InChIKey is WPRCBBSGEDJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,19-4)9-14-12-6-5-11(15(16)17)7-10(12)8-18-3/h5-7,14H,8-9H2,1-4H3.
What are the key properties of 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline?
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline has a molecular weight of 284.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline is sourced from PubChem (CID 133341357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).