2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

C18H23BrClNO3 — CID 2950866

IUPAC2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H22BrNO3.ClH/c1-2-22-17-11-15(12-20-8-9-21)10-16(19)18(17)23-13-14-6-4-3-5-7-14;/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3;1H
InChIKeyCIQPTPRYWOTAST-UHFFFAOYSA-N
MW416.74 g/mol
LogP3.93
Rot. Bonds9

About 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 2950866) has the molecular formula C18H23BrClNO3 and a molecular weight of 416.74 g/mol. Its IUPAC name is 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID2950866
Molecular FormulaC18H23BrClNO3
Molecular Weight416.74 g/mol
Exact Mass415.05
IUPAC Name2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H22BrNO3.ClH/c1-2-22-17-11-15(12-20-8-9-21)10-16(19)18(17)23-13-14-6-4-3-5-7-14;/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3;1H
InChIKeyCIQPTPRYWOTAST-UHFFFAOYSA-N
XLogP3.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.74
LogP ≤ 53.93
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-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (CID 2950866) is 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is CCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is CIQPTPRYWOTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3.ClH/c1-2-22-17-11-15(12-20-8-9-21)10-16(19)18(17)23-13-14-6-4-3-5-7-14;/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3;1H.
What are the key properties of 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 416.74 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2950866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).