2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol

C15H22BrNO3 — CID 111332754

IUPAC2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
SMILESOCCOCCNC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C15H22BrNO3/c16-14-3-1-2-13(12-14)15(4-8-19-9-5-15)17-6-10-20-11-7-18/h1-3,12,17-18H,4-11H2
InChIKeyAQSZQMIYBLBQME-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.05
Rot. Bonds7

About 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol

2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol (PubChem CID 111332754) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
PubChem CID111332754
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
SMILESOCCOCCNC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C15H22BrNO3/c16-14-3-1-2-13(12-14)15(4-8-19-9-5-15)17-6-10-20-11-7-18/h1-3,12,17-18H,4-11H2
InChIKeyAQSZQMIYBLBQME-UHFFFAOYSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.05
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 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol (CID 111332754) is 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol is OCCOCCNC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol?
The InChIKey is AQSZQMIYBLBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c16-14-3-1-2-13(12-14)15(4-8-19-9-5-15)17-6-10-20-11-7-18/h1-3,12,17-18H,4-11H2.
What are the key properties of 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol?
2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol has a molecular weight of 344.25 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 111332754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).