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

C23H23BrClNO2 — CID 66542051

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-19-10-8-16(2)9-11-19)20(24)13-23(22)28-15-17-6-4-5-7-21(17)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyYQKFVQBGSQCUKU-UHFFFAOYSA-N
MW460.80 g/mol
LogP7.00
Rot. Bonds8

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

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline (PubChem CID 66542051) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
PubChem CID66542051
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-19-10-8-16(2)9-11-19)20(24)13-23(22)28-15-17-6-4-5-7-21(17)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyYQKFVQBGSQCUKU-UHFFFAOYSA-N
XLogP7.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 66544701
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline (CID 66542051) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline is CCOc1cc(CNc2ccc(C)cc2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline?
The InChIKey is YQKFVQBGSQCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-19-10-8-16(2)9-11-19)20(24)13-23(22)28-15-17-6-4-5-7-21(17)25/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline has a molecular weight of 460.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 66542051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).