2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide

C12H19NO4 — CID 134926515

IUPAC2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide
SMILESCOc1cccc(C[N+]([O-])(CCO)CCO)c1
InChIInChI=1S/C12H19NO4/c1-17-12-4-2-3-11(9-12)10-13(16,5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3
InChIKeyHVQAPCQAHHDFOS-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.49
Rot. Bonds7

About 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide

2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide (PubChem CID 134926515) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide.

Molecular Properties

Compound Name2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide
PubChem CID134926515
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide
SMILESCOc1cccc(C[N+]([O-])(CCO)CCO)c1
InChIInChI=1S/C12H19NO4/c1-17-12-4-2-3-11(9-12)10-13(16,5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3
InChIKeyHVQAPCQAHHDFOS-UHFFFAOYSA-N
XLogP0.49
TPSA72.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide?
The IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide (CID 134926515) is 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide.
What is the SMILES notation for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide?
The canonical SMILES for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide is COc1cccc(C[N+]([O-])(CCO)CCO)c1.
What is the InChIKey of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide?
The InChIKey is HVQAPCQAHHDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-17-12-4-2-3-11(9-12)10-13(16,5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3.
What are the key properties of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide?
2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide has a molecular weight of 241.29 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]ethanamine oxide is sourced from PubChem (CID 134926515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).