3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline

C12H19NO3S — CID 63191136

IUPAC3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
SMILESCc1cc(C)c(OCCCS(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H19NO3S/c1-9-7-10(2)12(11(13)8-9)16-5-4-6-17(3,14)15/h7-8H,4-6,13H2,1-3H3
InChIKeyPRTHNZAECDMANM-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.70
Rot. Bonds5

About 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline

3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline (PubChem CID 63191136) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline.

Molecular Properties

Compound Name3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
PubChem CID63191136
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
SMILESCc1cc(C)c(OCCCS(C)(=O)=O)c(N)c1
InChIInChI=1S/C12H19NO3S/c1-9-7-10(2)12(11(13)8-9)16-5-4-6-17(3,14)15/h7-8H,4-6,13H2,1-3H3
InChIKeyPRTHNZAECDMANM-UHFFFAOYSA-N
XLogP1.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoropropoxy)-3,5-dimethylaniline
CID 81105678
4-(2-amino-4,6-dimethylphenoxy)-N,N-dimethylbutanamide
CID 55037346
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
3,5-dimethyl-2-(2-phenoxyethoxy)aniline
CID 54853263
1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 99842377
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
3,5-dimethyl-2-(2-methylpropoxy)aniline
CID 54853227
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
2-(2-amino-4,6-dimethylphenoxy)-N-ethylacetamide
CID 62057922
2-(2-amino-4,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 62098346
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonamide
CID 83158027

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline?
The IUPAC name of 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline (CID 63191136) is 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline.
What is the SMILES notation for 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline?
The canonical SMILES for 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline is Cc1cc(C)c(OCCCS(C)(=O)=O)c(N)c1.
What is the InChIKey of 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline?
The InChIKey is PRTHNZAECDMANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-7-10(2)12(11(13)8-9)16-5-4-6-17(3,14)15/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline?
3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline has a molecular weight of 257.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline is sourced from PubChem (CID 63191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).