2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine

C11H16BrNO3S — CID 81186339

IUPAC2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9(8-13)17(14,15)7-6-16-11-4-2-10(12)3-5-11/h2-5,9H,6-8,13H2,1H3
InChIKeyDAMMHXYXEPKSLK-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine

2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine (PubChem CID 81186339) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine
PubChem CID81186339
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9(8-13)17(14,15)7-6-16-11-4-2-10(12)3-5-11/h2-5,9H,6-8,13H2,1H3
InChIKeyDAMMHXYXEPKSLK-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine (CID 81186339) is 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine is CC(CN)S(=O)(=O)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine?
The InChIKey is DAMMHXYXEPKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-9(8-13)17(14,15)7-6-16-11-4-2-10(12)3-5-11/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine?
2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine has a molecular weight of 322.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine is sourced from PubChem (CID 81186339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).