2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine

C13H19BrClNO2 — CID 2184438

IUPAC2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
SMILESCc1cc(Cl)c(OCCOCCN(C)C)c(Br)c1
InChIInChI=1S/C13H19BrClNO2/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-5-4-16(2)3/h8-9H,4-7H2,1-3H3
InChIKeyPMXZQWAUZZMYDS-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine

2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine (PubChem CID 2184438) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
PubChem CID2184438
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
SMILESCc1cc(Cl)c(OCCOCCN(C)C)c(Br)c1
InChIInChI=1S/C13H19BrClNO2/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-5-4-16(2)3/h8-9H,4-7H2,1-3H3
InChIKeyPMXZQWAUZZMYDS-UHFFFAOYSA-N
XLogP3.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.37
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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Related Compounds

2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181881
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
2-(3-chloro-2,5-dimethylphenoxy)-N,N-dimethylethanamine
CID 164836094
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine (CID 2184438) is 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine is Cc1cc(Cl)c(OCCOCCN(C)C)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine?
The InChIKey is PMXZQWAUZZMYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-5-4-16(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine?
2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine has a molecular weight of 336.66 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 2184438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).