1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine

C17H20BrNOS — CID 82953588

IUPAC1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Oc1ccccc1SC
InChIInChI=1S/C17H20BrNOS/c1-4-19-12(2)14-10-9-13(18)11-16(14)20-15-7-5-6-8-17(15)21-3/h5-12,19H,4H2,1-3H3
InChIKeySUUFWVIKHIKJPQ-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.63
Rot. Bonds6

About 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine

1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine (PubChem CID 82953588) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
PubChem CID82953588
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Oc1ccccc1SC
InChIInChI=1S/C17H20BrNOS/c1-4-19-12(2)14-10-9-13(18)11-16(14)20-15-7-5-6-8-17(15)21-3/h5-12,19H,4H2,1-3H3
InChIKeySUUFWVIKHIKJPQ-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 82975446
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
1-[4-bromo-2-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982300
1-[4-bromo-2-(3-fluorophenoxy)phenyl]-N-ethylethanamine
CID 82975645
1-[4-bromo-2-(2,5-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 82955278
1-[4-bromo-2-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 82954499
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
CID 114061682
1-[2-(2-bromophenoxy)phenyl]-N-ethylethanamine
CID 43284836
1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 82956082
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine (CID 82953588) is 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1Oc1ccccc1SC.
What is the InChIKey of 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine?
The InChIKey is SUUFWVIKHIKJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-4-19-12(2)14-10-9-13(18)11-16(14)20-15-7-5-6-8-17(15)21-3/h5-12,19H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine has a molecular weight of 366.32 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82953588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).