2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline

C12H18N2O2S — CID 113494064

IUPAC2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
SMILESCSC(C)CCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O2S/c1-9-4-5-11(14(15)16)8-12(9)13-7-6-10(2)17-3/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyLNGKCWLSNHOZBC-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.46
Rot. Bonds6

About 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline

2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline (PubChem CID 113494064) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
PubChem CID113494064
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
SMILESCSC(C)CCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O2S/c1-9-4-5-11(14(15)16)8-12(9)13-7-6-10(2)17-3/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyLNGKCWLSNHOZBC-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.46
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

actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline?
The IUPAC name of 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline (CID 113494064) is 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline?
The canonical SMILES for 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline is CSC(C)CCNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline?
The InChIKey is LNGKCWLSNHOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-4-5-11(14(15)16)8-12(9)13-7-6-10(2)17-3/h4-5,8,10,13H,6-7H2,1-3H3.
What are the key properties of 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline?
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline has a molecular weight of 254.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline is sourced from PubChem (CID 113494064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).