2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline

C12H18N2O3S — CID 115715717

IUPAC2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCC(C)S(C)=O
InChIInChI=1S/C12H18N2O3S/c1-9-8-11(14(15)16)4-5-12(9)13-7-6-10(2)18(3)17/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyFEBXVIIXIFHFBM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline

2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline (PubChem CID 115715717) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
PubChem CID115715717
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCC(C)S(C)=O
InChIInChI=1S/C12H18N2O3S/c1-9-8-11(14(15)16)4-5-12(9)13-7-6-10(2)18(3)17/h4-5,8,10,13H,6-7H2,1-3H3
InChIKeyFEBXVIIXIFHFBM-UHFFFAOYSA-N
XLogP2.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.47
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

2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
N-chloro-2-methyl-4-nitroaniline
CID 134879883
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline?
The IUPAC name of 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline (CID 115715717) is 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline?
The canonical SMILES for 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCCC(C)S(C)=O.
What is the InChIKey of 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline?
The InChIKey is FEBXVIIXIFHFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-8-11(14(15)16)4-5-12(9)13-7-6-10(2)18(3)17/h4-5,8,10,13H,6-7H2,1-3H3.
What are the key properties of 2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline?
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline has a molecular weight of 270.35 g/mol, XLogP of 2.47, 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-methylsulfinylbutyl)-4-nitroaniline is sourced from PubChem (CID 115715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).