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

C15H23BrFNO — CID 55111672

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(Cc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(17)4-5-15(12)16/h4-5,9,11,13,18H,6-8,10H2,1-3H3
InChIKeyGFMHLSPOBWQVCV-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.64
Rot. Bonds8

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

2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 55111672) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID55111672
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(Cc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(17)4-5-15(12)16/h4-5,9,11,13,18H,6-8,10H2,1-3H3
InChIKeyGFMHLSPOBWQVCV-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 55111672) is 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(Cc1cc(F)ccc1Br)C(C)C.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is GFMHLSPOBWQVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)13(10-18-6-7-19-3)8-12-9-14(17)4-5-15(12)16/h4-5,9,11,13,18H,6-8,10H2,1-3H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(2-bromo-5-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-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 55111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).