2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol

C20H25BrFNO3 — CID 66532618

IUPAC2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
SMILESCCOc1cc(CNC(C)(C)CO)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-4-25-18-9-15(11-23-20(2,3)13-24)17(21)10-19(18)26-12-14-5-7-16(22)8-6-14/h5-10,23-24H,4,11-13H2,1-3H3
InChIKeyWWLWPVVTOAZWHK-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.43
Rot. Bonds9

About 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol

2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol (PubChem CID 66532618) has the molecular formula C20H25BrFNO3 and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
PubChem CID66532618
Molecular FormulaC20H25BrFNO3
Molecular Weight426.33 g/mol
Exact Mass425.10
IUPAC Name2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
SMILESCCOc1cc(CNC(C)(C)CO)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-4-25-18-9-15(11-23-20(2,3)13-24)17(21)10-19(18)26-12-14-5-7-16(22)8-6-14/h5-10,23-24H,4,11-13H2,1-3H3
InChIKeyWWLWPVVTOAZWHK-UHFFFAOYSA-N
XLogP4.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol (CID 66532618) is 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol is CCOc1cc(CNC(C)(C)CO)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The InChIKey is WWLWPVVTOAZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO3/c1-4-25-18-9-15(11-23-20(2,3)13-24)17(21)10-19(18)26-12-14-5-7-16(22)8-6-14/h5-10,23-24H,4,11-13H2,1-3H3.
What are the key properties of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol has a molecular weight of 426.33 g/mol, XLogP of 4.43, 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-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 66532618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).