N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine

C23H23BrFNO2 — CID 4715760

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H23BrFNO2/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25/h2-10,13-14,26H,11-12,15-16H2,1H3
InChIKeyPOJOUAOHAOGUJZ-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.51
Rot. Bonds9

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine (PubChem CID 4715760) has the molecular formula C23H23BrFNO2 and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
PubChem CID4715760
Molecular FormulaC23H23BrFNO2
Molecular Weight444.34 g/mol
Exact Mass443.09
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H23BrFNO2/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25/h2-10,13-14,26H,11-12,15-16H2,1H3
InChIKeyPOJOUAOHAOGUJZ-UHFFFAOYSA-N
XLogP5.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.51
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-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
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]pentan-1-amine;hydrochloride
CID 17291010
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine (CID 4715760) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine is COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine?
The InChIKey is POJOUAOHAOGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO2/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25/h2-10,13-14,26H,11-12,15-16H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine has a molecular weight of 444.34 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 4715760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).