2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine

C20H26BrNO4 — CID 23146939

IUPAC2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine
SMILESCOCOc1cc(OCOC)c(-c2ccccc2)c(CCN(C)C)c1Br
InChIInChI=1S/C20H26BrNO4/c1-22(2)11-10-16-19(15-8-6-5-7-9-15)17(25-13-23-3)12-18(20(16)21)26-14-24-4/h5-9,12H,10-11,13-14H2,1-4H3
InChIKeyWYMREUYDAWTTAY-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.19
Rot. Bonds10

About 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine

2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine (PubChem CID 23146939) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine
PubChem CID23146939
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Name2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine
SMILESCOCOc1cc(OCOC)c(-c2ccccc2)c(CCN(C)C)c1Br
InChIInChI=1S/C20H26BrNO4/c1-22(2)11-10-16-19(15-8-6-5-7-9-15)17(25-13-23-3)12-18(20(16)21)26-14-24-4/h5-9,12H,10-11,13-14H2,1-4H3
InChIKeyWYMREUYDAWTTAY-UHFFFAOYSA-N
XLogP4.19
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine (CID 23146939) is 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine is COCOc1cc(OCOC)c(-c2ccccc2)c(CCN(C)C)c1Br.
What is the InChIKey of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine?
The InChIKey is WYMREUYDAWTTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-22(2)11-10-16-19(15-8-6-5-7-9-15)17(25-13-23-3)12-18(20(16)21)26-14-24-4/h5-9,12H,10-11,13-14H2,1-4H3.
What are the key properties of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine?
2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine has a molecular weight of 424.34 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 23146939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).