4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline

C22H20Br2ClNO2 — CID 66541479

IUPAC4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20Br2ClNO2/c1-2-27-21-11-16(13-26-19-8-6-17(23)7-9-19)20(24)12-22(21)28-14-15-4-3-5-18(25)10-15/h3-12,26H,2,13-14H2,1H3
InChIKeyLCHPGDHMVQULKM-UHFFFAOYSA-N
MW525.67 g/mol
LogP7.45
Rot. Bonds8

About 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline

4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline (PubChem CID 66541479) has the molecular formula C22H20Br2ClNO2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
PubChem CID66541479
Molecular FormulaC22H20Br2ClNO2
Molecular Weight525.67 g/mol
Exact Mass522.95
IUPAC Name4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20Br2ClNO2/c1-2-27-21-11-16(13-26-19-8-6-17(23)7-9-19)20(24)12-22(21)28-14-15-4-3-5-18(25)10-15/h3-12,26H,2,13-14H2,1H3
InChIKeyLCHPGDHMVQULKM-UHFFFAOYSA-N
XLogP7.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
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-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
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-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline (CID 66541479) is 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline is CCOc1cc(CNc2ccc(Br)cc2)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
The InChIKey is LCHPGDHMVQULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClNO2/c1-2-27-21-11-16(13-26-19-8-6-17(23)7-9-19)20(24)12-22(21)28-14-15-4-3-5-18(25)10-15/h3-12,26H,2,13-14H2,1H3.
What are the key properties of 4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline?
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline has a molecular weight of 525.67 g/mol, XLogP of 7.45, 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-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline is sourced from PubChem (CID 66541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).