N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide

C20H27Br2NO2 — CID 24847280

IUPACN-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide
SMILESBr.Cc1ccccc1OCCN(CCBr)CCOc1ccccc1C
InChIInChI=1S/C20H26BrNO2.BrH/c1-17-7-3-5-9-19(17)23-15-13-22(12-11-21)14-16-24-20-10-6-4-8-18(20)2;/h3-10H,11-16H2,1-2H3;1H
InChIKeyITJBWRGVXAEVFQ-UHFFFAOYSA-N
MW473.25 g/mol
LogP5.04
Rot. Bonds10

About N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide

N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide (PubChem CID 24847280) has the molecular formula C20H27Br2NO2 and a molecular weight of 473.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide
PubChem CID24847280
Molecular FormulaC20H27Br2NO2
Molecular Weight473.25 g/mol
Exact Mass471.04
IUPAC NameN-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide
SMILESBr.Cc1ccccc1OCCN(CCBr)CCOc1ccccc1C
InChIInChI=1S/C20H26BrNO2.BrH/c1-17-7-3-5-9-19(17)23-15-13-22(12-11-21)14-16-24-20-10-6-4-8-18(20)2;/h3-10H,11-16H2,1-2H3;1H
InChIKeyITJBWRGVXAEVFQ-UHFFFAOYSA-N
XLogP5.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide?
The IUPAC name of N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide (CID 24847280) is N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide.
What is the SMILES notation for N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide?
The canonical SMILES for N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide is Br.Cc1ccccc1OCCN(CCBr)CCOc1ccccc1C.
What is the InChIKey of N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide?
The InChIKey is ITJBWRGVXAEVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2.BrH/c1-17-7-3-5-9-19(17)23-15-13-22(12-11-21)14-16-24-20-10-6-4-8-18(20)2;/h3-10H,11-16H2,1-2H3;1H.
What are the key properties of N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide?
N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide has a molecular weight of 473.25 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine;hydrobromide is sourced from PubChem (CID 24847280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).