2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H23BrFNO — CID 55111622

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(Cc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(16)4-5-15(12)17/h4-5,9,11,13,18H,6-8,10H2,1-3H3
InChIKeyHQHOXAJRMRVLKW-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.64
Rot. Bonds8

About 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 55111622) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID55111622
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(Cc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(16)4-5-15(12)17/h4-5,9,11,13,18H,6-8,10H2,1-3H3
InChIKeyHQHOXAJRMRVLKW-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.64
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-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 55111622) is 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(Cc1cc(Br)ccc1F)C(C)C.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is HQHOXAJRMRVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(16)4-5-15(12)17/h4-5,9,11,13,18H,6-8,10H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 55111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).