4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine

C12H18BrNO3S — CID 81193839

IUPAC4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(14)6-8-18(15,16)9-7-17-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyGFVXEQAILDELKS-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.98
Rot. Bonds7

About 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine

4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine (PubChem CID 81193839) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine
PubChem CID81193839
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(14)6-8-18(15,16)9-7-17-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3
InChIKeyGFVXEQAILDELKS-UHFFFAOYSA-N
XLogP1.98
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenoxy)ethylsulfonyl]propan-2-amine
CID 81189902
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
2-[2-(4-bromophenoxy)ethylsulfonyl]propan-1-amine
CID 81186339
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpentanamide
CID 120563461
4-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfonyl]butan-2-amine
CID 104568967
4-[2-(2-methoxyethoxy)ethylsulfonyl]butan-2-amine
CID 81194023
1-(2-ethylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64764761
1-[5-bromo-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728351
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
4-(4-bromophenoxy)butan-2-ol
CID 112686550
1-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine?
The IUPAC name of 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine (CID 81193839) is 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)CCOc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine?
The InChIKey is GFVXEQAILDELKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-10(14)6-8-18(15,16)9-7-17-12-4-2-11(13)3-5-12/h2-5,10H,6-9,14H2,1H3.
What are the key properties of 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine?
4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine has a molecular weight of 336.25 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)ethylsulfonyl]butan-2-amine is sourced from PubChem (CID 81193839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).