N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

C26H22BrNO2 — CID 126117695

IUPACN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESBrc1ccc(COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C26H22BrNO2/c27-22-11-9-20(10-12-22)19-29-26-8-4-5-21(17-26)18-28-23-13-15-25(16-14-23)30-24-6-2-1-3-7-24/h1-17,28H,18-19H2
InChIKeyCFXMNWQUFUKNBD-UHFFFAOYSA-N
MW460.37 g/mol
LogP7.43
Rot. Bonds8

About N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (PubChem CID 126117695) has the molecular formula C26H22BrNO2 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
PubChem CID126117695
Molecular FormulaC26H22BrNO2
Molecular Weight460.37 g/mol
Exact Mass459.08
IUPAC NameN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESBrc1ccc(COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C26H22BrNO2/c27-22-11-9-20(10-12-22)19-29-26-8-4-5-21(17-26)18-28-23-13-15-25(16-14-23)30-24-6-2-1-3-7-24/h1-17,28H,18-19H2
InChIKeyCFXMNWQUFUKNBD-UHFFFAOYSA-N
XLogP7.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117217
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
N-benzyl-3-phenylmethoxyaniline
CID 54801332
4-ethoxy-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128892
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The IUPAC name of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (CID 126117695) is N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The canonical SMILES for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is Brc1ccc(COc2cccc(CNc3ccc(Oc4ccccc4)cc3)c2)cc1.
What is the InChIKey of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The InChIKey is CFXMNWQUFUKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO2/c27-22-11-9-20(10-12-22)19-29-26-8-4-5-21(17-26)18-28-23-13-15-25(16-14-23)30-24-6-2-1-3-7-24/h1-17,28H,18-19H2.
What are the key properties of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline has a molecular weight of 460.37 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is sourced from PubChem (CID 126117695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).