N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine

C13H15BrClNS — CID 23793

IUPACN-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine
SMILESCCN(CCCl)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeySZLHBBCRNVPTRZ-UHFFFAOYSA-N
MW332.69 g/mol
LogP4.72
Rot. Bonds5

About N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine

N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine (PubChem CID 23793) has the molecular formula C13H15BrClNS and a molecular weight of 332.69 g/mol. Its IUPAC name is N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine
PubChem CID23793
Molecular FormulaC13H15BrClNS
Molecular Weight332.69 g/mol
Exact Mass330.98
IUPAC NameN-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine
SMILESCCN(CCCl)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeySZLHBBCRNVPTRZ-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-Bromobenzo[b]thiophen-3-yl)methanamine
CID 7537503
Ethanol, 2-(N-((5-bromobenzo(b)thien-3-yl)methyl)-N-ethylamino)-, hydrochloride
CID 202061
2-[[(5-Bromo-1-benzothien-3-yl)methyl](methyl)amino]ethanol
CID 11948737
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine;hydrochloride
CID 11957130
Benzo(b)thiophene-3-methylamine, 5-bromo-N-(2-chloroethyl)-N-ethyl-, hydrochloride
CID 23792
Benzo(b)thiophene-3-ethylamine, 5-bromo-N-methyl-, hydrochloride
CID 31580
2-(5-Bromo-1-benzothiophen-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
CID 31582
Benzo(b)thiophene-3-methylamine, 5-bromo-N-(2-chloroethyl)-N-isopropyl-, hydrochloride
CID 204550
Benzo(b)thiophene-3-methylamine, N-(2-chloroethyl)-N-ethyl-5-fluoro-, hydrochloride
CID 204552
Benzo(b)thiophene-3-methylamine, 7-bromo-N-(2-chloroethyl)-N-ethyl-, hydrochloride
CID 204554
Benzo(b)thiophene-3-methylamine, N-benzyl-5-bromo-N-(2-chloroethyl)-, hydrochloride
CID 204556
Ethanol, 2-(((5-bromobenzo(b)thien-3-yl)methyl)-tert-butylamino)-, hydrochloride
CID 204564

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine?
The IUPAC name of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine (CID 23793) is N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine.
What is the SMILES notation for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine?
The canonical SMILES for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine is CCN(CCCl)Cc1csc2ccc(Br)cc12.
What is the InChIKey of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine?
The InChIKey is SZLHBBCRNVPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine?
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine has a molecular weight of 332.69 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine is sourced from PubChem (CID 23793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).