1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine

C15H24BrNO3S — CID 106728477

IUPAC1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
SMILESCCCS(=O)(=O)CCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H24BrNO3S/c1-4-6-21(18,19)7-5-20-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3
InChIKeySUEJZVDKWPRDFG-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.85
Rot. Bonds8

About 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine (PubChem CID 106728477) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
PubChem CID106728477
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
SMILESCCCS(=O)(=O)CCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H24BrNO3S/c1-4-6-21(18,19)7-5-20-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3
InChIKeySUEJZVDKWPRDFG-UHFFFAOYSA-N
XLogP2.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728351
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine (CID 106728477) is 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine is CCCS(=O)(=O)CCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine?
The InChIKey is SUEJZVDKWPRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-4-6-21(18,19)7-5-20-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine has a molecular weight of 378.33 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 106728477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).