4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol

C24H26BrNO3 — CID 102275792

IUPAC4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
SMILESCOc1ccc(CN(C)CCc2ccc(O)cc2)c(Br)c1OCc1ccccc1
InChIInChI=1S/C24H26BrNO3/c1-26(15-14-18-8-11-21(27)12-9-18)16-20-10-13-22(28-2)24(23(20)25)29-17-19-6-4-3-5-7-19/h3-13,27H,14-17H2,1-2H3
InChIKeyYMELMMVQIBNKCR-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.42
Rot. Bonds9

About 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol

4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol (PubChem CID 102275792) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
PubChem CID102275792
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Name4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
SMILESCOc1ccc(CN(C)CCc2ccc(O)cc2)c(Br)c1OCc1ccccc1
InChIInChI=1S/C24H26BrNO3/c1-26(15-14-18-8-11-21(27)12-9-18)16-20-10-13-22(28-2)24(23(20)25)29-17-19-6-4-3-5-7-19/h3-13,27H,14-17H2,1-2H3
InChIKeyYMELMMVQIBNKCR-UHFFFAOYSA-N
XLogP5.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol (CID 102275792) is 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol is COc1ccc(CN(C)CCc2ccc(O)cc2)c(Br)c1OCc1ccccc1.
What is the InChIKey of 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol?
The InChIKey is YMELMMVQIBNKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-26(15-14-18-8-11-21(27)12-9-18)16-20-10-13-22(28-2)24(23(20)25)29-17-19-6-4-3-5-7-19/h3-13,27H,14-17H2,1-2H3.
What are the key properties of 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol?
4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol has a molecular weight of 456.38 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol is sourced from PubChem (CID 102275792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).