2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline

C12H18N2O3S — CID 115715738

IUPAC2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCC(C)S(C)=O
InChIInChI=1S/C12H18N2O3S/c1-9-5-4-6-11(14(15)16)12(9)13-8-7-10(2)18(3)17/h4-6,10,13H,7-8H2,1-3H3
InChIKeyCCFFYMFGHXEANY-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline

2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline (PubChem CID 115715738) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
PubChem CID115715738
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCC(C)S(C)=O
InChIInChI=1S/C12H18N2O3S/c1-9-5-4-6-11(14(15)16)12(9)13-8-7-10(2)18(3)17/h4-6,10,13H,7-8H2,1-3H3
InChIKeyCCFFYMFGHXEANY-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-methylsulfinylpropyl)-6-nitroaniline
CID 115764354
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
CID 115551089
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline?
The IUPAC name of 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline (CID 115715738) is 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline.
What is the SMILES notation for 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline?
The canonical SMILES for 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCCC(C)S(C)=O.
What is the InChIKey of 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline?
The InChIKey is CCFFYMFGHXEANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-5-4-6-11(14(15)16)12(9)13-8-7-10(2)18(3)17/h4-6,10,13H,7-8H2,1-3H3.
What are the key properties of 2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline?
2-methyl-N-(3-methylsulfinylbutyl)-6-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)-6-nitroaniline is sourced from PubChem (CID 115715738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).