5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol

C23H23Br2NO2 — CID 12000529

IUPAC5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN(CCc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc1O
InChIInChI=1S/C23H23Br2NO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3
InChIKeyVSUIONUHPCBHSK-UHFFFAOYSA-N
MW505.25 g/mol
LogP6.17
Rot. Bonds8

About 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol

5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol (PubChem CID 12000529) has the molecular formula C23H23Br2NO2 and a molecular weight of 505.25 g/mol. Its IUPAC name is 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol
PubChem CID12000529
Molecular FormulaC23H23Br2NO2
Molecular Weight505.25 g/mol
Exact Mass503.01
IUPAC Name5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN(CCc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc1O
InChIInChI=1S/C23H23Br2NO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3
InChIKeyVSUIONUHPCBHSK-UHFFFAOYSA-N
XLogP6.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.25
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol (CID 12000529) is 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol is COc1ccc(CN(CCc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc1O.
What is the InChIKey of 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol?
The InChIKey is VSUIONUHPCBHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2NO2/c1-28-23-11-6-19(14-22(23)27)16-26(15-18-4-9-21(25)10-5-18)13-12-17-2-7-20(24)8-3-17/h2-11,14,27H,12-13,15-16H2,1H3.
What are the key properties of 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol?
5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol has a molecular weight of 505.25 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromophenyl)ethyl-[(4-bromophenyl)methyl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 12000529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).