N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

C21H24BrClFNO3 — CID 66533226

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H24BrClFNO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)18(22)10-21(20)28-13-14-5-6-16(24)9-19(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3
InChIKeyRTMUODUULCTTJL-UHFFFAOYSA-N
MW472.78 g/mol
LogP5.49
Rot. Bonds9

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 66533226) has the molecular formula C21H24BrClFNO3 and a molecular weight of 472.78 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID66533226
Molecular FormulaC21H24BrClFNO3
Molecular Weight472.78 g/mol
Exact Mass471.06
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H24BrClFNO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)18(22)10-21(20)28-13-14-5-6-16(24)9-19(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3
InChIKeyRTMUODUULCTTJL-UHFFFAOYSA-N
XLogP5.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66531178
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187873
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66533189
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538161
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4722191

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 66533226) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is CCOc1cc(CNCC2CCCO2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is RTMUODUULCTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFNO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)18(22)10-21(20)28-13-14-5-6-16(24)9-19(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 472.78 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 66533226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).