2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine

C17H19BrFNO2 — CID 125181239

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccccc2F)c(OC)cc1Br
InChIInChI=1S/C17H19BrFNO2/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyATMBBMXJNIJRST-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.94
Rot. Bonds7

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 125181239) has the molecular formula C17H19BrFNO2 and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
PubChem CID125181239
Molecular FormulaC17H19BrFNO2
Molecular Weight368.25 g/mol
Exact Mass367.06
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccccc2F)c(OC)cc1Br
InChIInChI=1S/C17H19BrFNO2/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyATMBBMXJNIJRST-UHFFFAOYSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine (CID 125181239) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine is COc1cc(CCNCc2ccccc2F)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine?
The InChIKey is ATMBBMXJNIJRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-15(13)19/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 368.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 125181239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).