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

C20H25BrFNO3 — CID 66532565

IUPAC4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-2-25-19-11-16(13-23-9-3-4-10-24)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,2-4,9-10,13-14H2,1H3
InChIKeyPCPUFOCHHFSRRC-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.43
Rot. Bonds11

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

4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 66532565) has the molecular formula C20H25BrFNO3 and a molecular weight of 426.33 g/mol. Its IUPAC name is 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID66532565
Molecular FormulaC20H25BrFNO3
Molecular Weight426.33 g/mol
Exact Mass425.10
IUPAC Name4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-2-25-19-11-16(13-23-9-3-4-10-24)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,2-4,9-10,13-14H2,1H3
InChIKeyPCPUFOCHHFSRRC-UHFFFAOYSA-N
XLogP4.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 66532565) is 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol is CCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is PCPUFOCHHFSRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO3/c1-2-25-19-11-16(13-23-9-3-4-10-24)18(21)12-20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23-24H,2-4,9-10,13-14H2,1H3.
What are the key properties of 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 426.33 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 66532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).