2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol

C14H18BrNO3 — CID 119111866

IUPAC2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol
SMILESOCCOCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H18BrNO3/c15-13-1-2-14-12(8-13)7-11(10-19-14)9-16-3-5-18-6-4-17/h1-2,7-8,16-17H,3-6,9-10H2
InChIKeyDQVMMGLLNWMUFZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.82
Rot. Bonds7

About 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol

2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol (PubChem CID 119111866) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol
PubChem CID119111866
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol
SMILESOCCOCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H18BrNO3/c15-13-1-2-14-12(8-13)7-11(10-19-14)9-16-3-5-18-6-4-17/h1-2,7-8,16-17H,3-6,9-10H2
InChIKeyDQVMMGLLNWMUFZ-UHFFFAOYSA-N
XLogP1.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.82
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-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol (CID 119111866) is 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol is OCCOCCNCC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol?
The InChIKey is DQVMMGLLNWMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-13-1-2-14-12(8-13)7-11(10-19-14)9-16-3-5-18-6-4-17/h1-2,7-8,16-17H,3-6,9-10H2.
What are the key properties of 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol?
2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol has a molecular weight of 328.21 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol is sourced from PubChem (CID 119111866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).