5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline

C12H18BrNO3S — CID 106721721

IUPAC5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C12H18BrNO3S/c1-8(2)18(15,16)5-4-17-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3
InChIKeyFTTGUDTYBGNMBN-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.54
Rot. Bonds5

About 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline

5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline (PubChem CID 106721721) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
PubChem CID106721721
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C12H18BrNO3S/c1-8(2)18(15,16)5-4-17-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3
InChIKeyFTTGUDTYBGNMBN-UHFFFAOYSA-N
XLogP2.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 107738877
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline?
The IUPAC name of 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline (CID 106721721) is 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline.
What is the SMILES notation for 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline?
The canonical SMILES for 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline is Cc1cc(Br)cc(N)c1OCCS(=O)(=O)C(C)C.
What is the InChIKey of 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline?
The InChIKey is FTTGUDTYBGNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-8(2)18(15,16)5-4-17-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline?
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline has a molecular weight of 336.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline is sourced from PubChem (CID 106721721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).