2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine

C12H18BrNO — CID 65305826

IUPAC2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine
SMILESCc1cc(CCOCCN)c(C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9-8-12(13)10(2)7-11(9)3-5-15-6-4-14/h7-8H,3-6,14H2,1-2H3
InChIKeyFPGMYAWXFIUURR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine

2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine (PubChem CID 65305826) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine
PubChem CID65305826
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine
SMILESCc1cc(CCOCCN)c(C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9-8-12(13)10(2)7-11(9)3-5-15-6-4-14/h7-8H,3-6,14H2,1-2H3
InChIKeyFPGMYAWXFIUURR-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine?
The IUPAC name of 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine (CID 65305826) is 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine.
What is the SMILES notation for 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine?
The canonical SMILES for 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine is Cc1cc(CCOCCN)c(C)cc1Br.
What is the InChIKey of 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine?
The InChIKey is FPGMYAWXFIUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-8-12(13)10(2)7-11(9)3-5-15-6-4-14/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine?
2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine has a molecular weight of 272.19 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2,5-dimethylphenyl)ethoxy]ethanamine is sourced from PubChem (CID 65305826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).