1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine

C15H23BrN2S — CID 82971896

IUPAC1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CCCSCC1
InChIInChI=1S/C15H23BrN2S/c1-3-17-12(2)14-6-5-13(16)11-15(14)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3
InChIKeyVYIXHZVHAQZBAT-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine

1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine (PubChem CID 82971896) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
PubChem CID82971896
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1N1CCCSCC1
InChIInChI=1S/C15H23BrN2S/c1-3-17-12(2)14-6-5-13(16)11-15(14)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3
InChIKeyVYIXHZVHAQZBAT-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine
CID 61419346
1-(4-bromo-2-thiomorpholin-4-ylphenyl)-N-methylethanamine
CID 82972103
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956361
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82968312
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313
1-[5-bromo-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 82971422
1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
CID 82956637
1-(4-bromo-2-piperidin-1-ylphenyl)ethanamine
CID 82972487

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine (CID 82971896) is 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1N1CCCSCC1.
What is the InChIKey of 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The InChIKey is VYIXHZVHAQZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-3-17-12(2)14-6-5-13(16)11-15(14)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine has a molecular weight of 343.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82971896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).