2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol

C23H24BrNO3 — CID 66534458

IUPAC2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
SMILESCOc1cc(CNCC(O)c2ccccc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H24BrNO3/c1-27-22-12-19(14-25-15-21(26)18-10-6-3-7-11-18)20(24)13-23(22)28-16-17-8-4-2-5-9-17/h2-13,21,25-26H,14-16H2,1H3
InChIKeyDNQLXZCAALUPSH-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.86
Rot. Bonds9

About 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol

2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol (PubChem CID 66534458) has the molecular formula C23H24BrNO3 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
PubChem CID66534458
Molecular FormulaC23H24BrNO3
Molecular Weight442.35 g/mol
Exact Mass441.09
IUPAC Name2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
SMILESCOc1cc(CNCC(O)c2ccccc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H24BrNO3/c1-27-22-12-19(14-25-15-21(26)18-10-6-3-7-11-18)20(24)13-23(22)28-16-17-8-4-2-5-9-17/h2-13,21,25-26H,14-16H2,1H3
InChIKeyDNQLXZCAALUPSH-UHFFFAOYSA-N
XLogP4.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 4720119
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496
1-phenyl-2-[(2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17294540
(1R)-2-[(2-methoxyphenyl)methylamino]-1-(3-phenylmethoxyphenyl)ethanol
CID 46893592
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17055248
1-(3-methoxyphenyl)-2-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]ethanol
CID 119128834
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
(1R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993677
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol?
The IUPAC name of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol (CID 66534458) is 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol?
The canonical SMILES for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol is COc1cc(CNCC(O)c2ccccc2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol?
The InChIKey is DNQLXZCAALUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3/c1-27-22-12-19(14-25-15-21(26)18-10-6-3-7-11-18)20(24)13-23(22)28-16-17-8-4-2-5-9-17/h2-13,21,25-26H,14-16H2,1H3.
What are the key properties of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol?
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol has a molecular weight of 442.35 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 66534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).