2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine

C15H22BrNOS2 — CID 79965642

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1cc(Br)ccc1OC)C1CSCCS1
InChIInChI=1S/C15H22BrNOS2/c1-3-17-13(15-10-19-6-7-20-15)9-11-8-12(16)4-5-14(11)18-2/h4-5,8,13,15,17H,3,6-7,9-10H2,1-2H3
InChIKeyQJWBBHVLRKKYIP-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.83
Rot. Bonds6

About 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine

2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine (PubChem CID 79965642) has the molecular formula C15H22BrNOS2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
PubChem CID79965642
Molecular FormulaC15H22BrNOS2
Molecular Weight376.39 g/mol
Exact Mass375.03
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1cc(Br)ccc1OC)C1CSCCS1
InChIInChI=1S/C15H22BrNOS2/c1-3-17-13(15-10-19-6-7-20-15)9-11-8-12(16)4-5-14(11)18-2/h4-5,8,13,15,17H,3,6-7,9-10H2,1-2H3
InChIKeyQJWBBHVLRKKYIP-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 79965549
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2-methoxyphenyl)-N-ethylethanamine
CID 115816995
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 103523466
2-(2-chlorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965548
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
2-(2-chloro-4-fluorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965359
1-(1,4-dithian-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 79971420
[2-(5-bromo-2-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446415
1-(5-bromo-2-methoxyphenyl)-N-ethyl-3,4-dimethylpentan-2-amine
CID 115817634
1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794154
2-(5-bromo-2-methoxyphenyl)-N-ethyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105110441
1-(5-bromo-2-methoxyphenyl)-3-ethoxy-N-ethylbutan-2-amine
CID 64533791

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine (CID 79965642) is 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine is CCNC(Cc1cc(Br)ccc1OC)C1CSCCS1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
The InChIKey is QJWBBHVLRKKYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS2/c1-3-17-13(15-10-19-6-7-20-15)9-11-8-12(16)4-5-14(11)18-2/h4-5,8,13,15,17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine?
2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine has a molecular weight of 376.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 79965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).