3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine

C8H18BrNO — CID 81062612

IUPAC3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine
SMILESCCOCCN(C)CCCBr
InChIInChI=1S/C8H18BrNO/c1-3-11-8-7-10(2)6-4-5-9/h3-8H2,1-2H3
InChIKeyHRKAXXNJOWXTLD-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.74
Rot. Bonds7

About 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine

3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine (PubChem CID 81062612) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine
PubChem CID81062612
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Name3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine
SMILESCCOCCN(C)CCCBr
InChIInChI=1S/C8H18BrNO/c1-3-11-8-7-10(2)6-4-5-9/h3-8H2,1-2H3
InChIKeyHRKAXXNJOWXTLD-UHFFFAOYSA-N
XLogP1.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine?
The IUPAC name of 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine (CID 81062612) is 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine is CCOCCN(C)CCCBr.
What is the InChIKey of 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine?
The InChIKey is HRKAXXNJOWXTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO/c1-3-11-8-7-10(2)6-4-5-9/h3-8H2,1-2H3.
What are the key properties of 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine?
3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine has a molecular weight of 224.14 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethoxyethyl)-N-methylpropan-1-amine is sourced from PubChem (CID 81062612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).