N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine

C24H25BrFNO2 — CID 4718456

IUPACN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H25BrFNO2/c1-2-28-23-15-19(16-27-13-12-20-10-6-7-11-22(20)26)14-21(25)24(23)29-17-18-8-4-3-5-9-18/h3-11,14-15,27H,2,12-13,16-17H2,1H3
InChIKeyFNTZVZMJXQSLOK-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.90
Rot. Bonds10

About N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 4718456) has the molecular formula C24H25BrFNO2 and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID4718456
Molecular FormulaC24H25BrFNO2
Molecular Weight458.37 g/mol
Exact Mass457.11
IUPAC NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H25BrFNO2/c1-2-28-23-15-19(16-27-13-12-20-10-6-7-11-22(20)26)14-21(25)24(23)29-17-18-8-4-3-5-9-18/h3-11,14-15,27H,2,12-13,16-17H2,1H3
InChIKeyFNTZVZMJXQSLOK-UHFFFAOYSA-N
XLogP5.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.90
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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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17056891
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 4716169

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine (CID 4718456) is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine is CCOc1cc(CNCCc2ccccc2F)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is FNTZVZMJXQSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFNO2/c1-2-28-23-15-19(16-27-13-12-20-10-6-7-11-22(20)26)14-21(25)24(23)29-17-18-8-4-3-5-9-18/h3-11,14-15,27H,2,12-13,16-17H2,1H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 458.37 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 4718456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).