4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline

C22H21Br2NO2 — CID 66542085

IUPAC4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H21Br2NO2/c1-2-26-21-12-17(14-25-19-10-8-18(23)9-11-19)20(24)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3
InChIKeyYUCSCCGVXOWTRN-UHFFFAOYSA-N
MW491.22 g/mol
LogP6.80
Rot. Bonds8

About 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline

4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline (PubChem CID 66542085) has the molecular formula C22H21Br2NO2 and a molecular weight of 491.22 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
PubChem CID66542085
Molecular FormulaC22H21Br2NO2
Molecular Weight491.22 g/mol
Exact Mass488.99
IUPAC Name4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H21Br2NO2/c1-2-26-21-12-17(14-25-19-10-8-18(23)9-11-19)20(24)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3
InChIKeyYUCSCCGVXOWTRN-UHFFFAOYSA-N
XLogP6.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline (CID 66542085) is 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline is CCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline?
The InChIKey is YUCSCCGVXOWTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO2/c1-2-26-21-12-17(14-25-19-10-8-18(23)9-11-19)20(24)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3.
What are the key properties of 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline?
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline has a molecular weight of 491.22 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline is sourced from PubChem (CID 66542085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).