4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine

C8H18BrNO — CID 61427613

IUPAC4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCBr
InChIInChI=1S/C8H18BrNO/c1-10(7-8-11-2)6-4-3-5-9/h3-8H2,1-2H3
InChIKeyKDPMIHSQZNTLTK-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.74
Rot. Bonds7

About 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine

4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine (PubChem CID 61427613) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine
PubChem CID61427613
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Name4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCBr
InChIInChI=1S/C8H18BrNO/c1-10(7-8-11-2)6-4-3-5-9/h3-8H2,1-2H3
InChIKeyKDPMIHSQZNTLTK-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 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine (CID 61427613) is 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine is COCCN(C)CCCCBr.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The InChIKey is KDPMIHSQZNTLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO/c1-10(7-8-11-2)6-4-3-5-9/h3-8H2,1-2H3.
What are the key properties of 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine?
4-bromo-N-(2-methoxyethyl)-N-methylbutan-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 4-bromo-N-(2-methoxyethyl)-N-methylbutan-1-amine is sourced from PubChem (CID 61427613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).