1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine

C13H20BrNS — CID 82969763

IUPAC1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SC(C)C
InChIInChI=1S/C13H20BrNS/c1-5-15-10(4)12-7-6-11(14)8-13(12)16-9(2)3/h6-10,15H,5H2,1-4H3
InChIKeyJEYBRLNIESKINE-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine

1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine (PubChem CID 82969763) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
PubChem CID82969763
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SC(C)C
InChIInChI=1S/C13H20BrNS/c1-5-15-10(4)12-7-6-11(14)8-13(12)16-9(2)3/h6-10,15H,5H2,1-4H3
InChIKeyJEYBRLNIESKINE-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989
1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969089
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
N-ethyl-1-(2-propan-2-ylsulfanylphenyl)ethanamine
CID 60885151
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390
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-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82976134
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 82969621

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The IUPAC name of 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine (CID 82969763) is 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The canonical SMILES for 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1SC(C)C.
What is the InChIKey of 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The InChIKey is JEYBRLNIESKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-5-15-10(4)12-7-6-11(14)8-13(12)16-9(2)3/h6-10,15H,5H2,1-4H3.
What are the key properties of 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine is sourced from PubChem (CID 82969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).