2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine

C15H23BrFNO — CID 55107239

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-13(16)9-14(12)17/h5-6,9,18H,4,7-8,10-11H2,1-3H3
InChIKeyVLAOAENCGUIGEL-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.78
Rot. Bonds8

About 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine

2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (PubChem CID 55107239) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
PubChem CID55107239
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-13(16)9-14(12)17/h5-6,9,18H,4,7-8,10-11H2,1-3H3
InChIKeyVLAOAENCGUIGEL-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (CID 55107239) is 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is CCC(C)(CNCCOC)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The InChIKey is VLAOAENCGUIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-13(16)9-14(12)17/h5-6,9,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 55107239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).