2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine

C14H19BrClNS — CID 113471301

IUPAC2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
SMILESCCNC(Cc1ccc(Br)cc1Cl)C1CCCS1
InChIInChI=1S/C14H19BrClNS/c1-2-17-13(14-4-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyORCRUAXNAUNQGF-UHFFFAOYSA-N
MW348.74 g/mol
LogP4.52
Rot. Bonds5

About 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine

2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine (PubChem CID 113471301) has the molecular formula C14H19BrClNS and a molecular weight of 348.74 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
PubChem CID113471301
Molecular FormulaC14H19BrClNS
Molecular Weight348.74 g/mol
Exact Mass347.01
IUPAC Name2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
SMILESCCNC(Cc1ccc(Br)cc1Cl)C1CCCS1
InChIInChI=1S/C14H19BrClNS/c1-2-17-13(14-4-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyORCRUAXNAUNQGF-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-2-chlorophenyl)-1-(thiolan-2-yl)ethyl]hydrazine
CID 105255480
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80626521
2-(2,5-dichlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80622619
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105037951
2-(4-bromothiophen-2-yl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80621687
N-[2-(2,4-dichlorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626945
2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105181702
N-ethyl-2-(2-methylphenyl)-1-(thiolan-2-yl)ethanamine
CID 80622154
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
CID 80627803
N-[2-(2,5-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626755
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
CID 80627565
2-(2-chloro-4-fluorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965359

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine (CID 113471301) is 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine is CCNC(Cc1ccc(Br)cc1Cl)C1CCCS1.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine?
The InChIKey is ORCRUAXNAUNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNS/c1-2-17-13(14-4-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine?
2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine has a molecular weight of 348.74 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine is sourced from PubChem (CID 113471301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).