N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine

C18H21BrClNO2 — CID 2184494

IUPACN-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine
SMILESCN(CCOCCOc1ccc(Cl)cc1Br)Cc1ccccc1
InChIInChI=1S/C18H21BrClNO2/c1-21(14-15-5-3-2-4-6-15)9-10-22-11-12-23-18-8-7-16(20)13-17(18)19/h2-8,13H,9-12,14H2,1H3
InChIKeyLTZOIUVFTDNHAC-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.63
Rot. Bonds9

About N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine

N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine (PubChem CID 2184494) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine
PubChem CID2184494
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC NameN-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine
SMILESCN(CCOCCOc1ccc(Cl)cc1Br)Cc1ccccc1
InChIInChI=1S/C18H21BrClNO2/c1-21(14-15-5-3-2-4-6-15)9-10-22-11-12-23-18-8-7-16(20)13-17(18)19/h2-8,13H,9-12,14H2,1H3
InChIKeyLTZOIUVFTDNHAC-UHFFFAOYSA-N
XLogP4.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine (CID 2184494) is N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine is CN(CCOCCOc1ccc(Cl)cc1Br)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine?
The InChIKey is LTZOIUVFTDNHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO2/c1-21(14-15-5-3-2-4-6-15)9-10-22-11-12-23-18-8-7-16(20)13-17(18)19/h2-8,13H,9-12,14H2,1H3.
What are the key properties of N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine?
N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine has a molecular weight of 398.73 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2-bromo-4-chlorophenoxy)ethoxy]-N-methylethanamine is sourced from PubChem (CID 2184494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).