N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

C13H12BrCl2NS — CID 114139873

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESClc1ccc(Br)c(CNCCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H12BrCl2NS/c14-12-3-1-10(15)7-9(12)8-17-6-5-11-2-4-13(16)18-11/h1-4,7,17H,5-6,8H2
InChIKeyCQLZPAAADISZSE-UHFFFAOYSA-N
MW365.12 g/mol
LogP5.15
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 114139873) has the molecular formula C13H12BrCl2NS and a molecular weight of 365.12 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
PubChem CID114139873
Molecular FormulaC13H12BrCl2NS
Molecular Weight365.12 g/mol
Exact Mass362.93
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESClc1ccc(Br)c(CNCCc2ccc(Cl)s2)c1
InChIInChI=1S/C13H12BrCl2NS/c14-12-3-1-10(15)7-9(12)8-17-6-5-11-2-4-13(16)18-11/h1-4,7,17H,5-6,8H2
InChIKeyCQLZPAAADISZSE-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.12
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106042182
N-[(2-bromo-5-chlorophenyl)methyl]-2-phenylethanamine
CID 66161236
N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
CID 66159781
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 106042186
N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
2-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 113223446
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
N-[(2-bromo-5-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66159083
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106034153
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (CID 114139873) is N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is Clc1ccc(Br)c(CNCCc2ccc(Cl)s2)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is CQLZPAAADISZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NS/c14-12-3-1-10(15)7-9(12)8-17-6-5-11-2-4-13(16)18-11/h1-4,7,17H,5-6,8H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 365.12 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 114139873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).