N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

C21H26BrClFNO3 — CID 66533236

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C21H26BrClFNO3/c1-3-26-9-5-8-25-13-16-10-20(27-4-2)21(12-18(16)22)28-14-15-6-7-17(24)11-19(15)23/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyJYNAJDNGXHMBPF-UHFFFAOYSA-N
MW474.80 g/mol
LogP5.74
Rot. Bonds12

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 66533236) has the molecular formula C21H26BrClFNO3 and a molecular weight of 474.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID66533236
Molecular FormulaC21H26BrClFNO3
Molecular Weight474.80 g/mol
Exact Mass473.08
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C21H26BrClFNO3/c1-3-26-9-5-8-25-13-16-10-20(27-4-2)21(12-18(16)22)28-14-15-6-7-17(24)11-19(15)23/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyJYNAJDNGXHMBPF-UHFFFAOYSA-N
XLogP5.74
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
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]cyclooctanamine
CID 66533181
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
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-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (CID 66533236) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is JYNAJDNGXHMBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClFNO3/c1-3-26-9-5-8-25-13-16-10-20(27-4-2)21(12-18(16)22)28-14-15-6-7-17(24)11-19(15)23/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 474.80 g/mol, XLogP of 5.74, 12 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]-3-ethoxypropan-1-amine is sourced from PubChem (CID 66533236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).