1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine

C13H18BrNOS — CID 82969089

IUPAC1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SC1COC1
InChIInChI=1S/C13H18BrNOS/c1-3-15-9(2)12-5-4-10(14)6-13(12)17-11-7-16-8-11/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyCQCLKLFFLVFVAF-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine

1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 82969089) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID82969089
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SC1COC1
InChIInChI=1S/C13H18BrNOS/c1-3-15-9(2)12-5-4-10(14)6-13(12)17-11-7-16-8-11/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyCQCLKLFFLVFVAF-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
CID 82970000
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
CID 79332860
N-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-N-methyloxan-4-amine
CID 82971887
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
5-bromo-N,N-diethyl-2-[1-(ethylamino)ethyl]aniline
CID 82971768
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 103288726
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82976134

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine (CID 82969089) is 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1SC1COC1.
What is the InChIKey of 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is CQCLKLFFLVFVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-3-15-9(2)12-5-4-10(14)6-13(12)17-11-7-16-8-11/h4-6,9,11,15H,3,7-8H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 316.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82969089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).