N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine

C21H21BrFNO2S — CID 4716169

IUPACN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C21H21BrFNO2S/c1-2-25-20-11-15(12-24-13-17-7-5-9-27-17)10-18(22)21(20)26-14-16-6-3-4-8-19(16)23/h3-11,24H,2,12-14H2,1H3
InChIKeyYOAQHRKTRWFOIQ-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.92
Rot. Bonds9

About N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 4716169) has the molecular formula C21H21BrFNO2S and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID4716169
Molecular FormulaC21H21BrFNO2S
Molecular Weight450.37 g/mol
Exact Mass449.05
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C21H21BrFNO2S/c1-2-25-20-11-15(12-24-13-17-7-5-9-27-17)10-18(22)21(20)26-14-16-6-3-4-8-19(16)23/h3-11,24H,2,12-14H2,1H3
InChIKeyYOAQHRKTRWFOIQ-UHFFFAOYSA-N
XLogP5.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
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-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-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine (CID 4716169) is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine is CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is YOAQHRKTRWFOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO2S/c1-2-25-20-11-15(12-24-13-17-7-5-9-27-17)10-18(22)21(20)26-14-16-6-3-4-8-19(16)23/h3-11,24H,2,12-14H2,1H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine?
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 450.37 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 4716169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).