2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide

C13H27NO3 — CID 135338136

IUPAC2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide
SMILESC=CC[N+]([O-])(CC(O)CCC)CC(O)CCC
InChIInChI=1S/C13H27NO3/c1-4-7-12(15)10-14(17,9-6-3)11-13(16)8-5-2/h6,12-13,15-16H,3-5,7-11H2,1-2H3
InChIKeyIYKFEGVETCZLRM-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.81
Rot. Bonds10

About 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide

2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide (PubChem CID 135338136) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide.

Molecular Properties

Compound Name2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide
PubChem CID135338136
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide
SMILESC=CC[N+]([O-])(CC(O)CCC)CC(O)CCC
InChIInChI=1S/C13H27NO3/c1-4-7-12(15)10-14(17,9-6-3)11-13(16)8-5-2/h6,12-13,15-16H,3-5,7-11H2,1-2H3
InChIKeyIYKFEGVETCZLRM-UHFFFAOYSA-N
XLogP1.81
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide?
The IUPAC name of 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide (CID 135338136) is 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide.
What is the SMILES notation for 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide?
The canonical SMILES for 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide is C=CC[N+]([O-])(CC(O)CCC)CC(O)CCC.
What is the InChIKey of 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide?
The InChIKey is IYKFEGVETCZLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-7-12(15)10-14(17,9-6-3)11-13(16)8-5-2/h6,12-13,15-16H,3-5,7-11H2,1-2H3.
What are the key properties of 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide?
2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide has a molecular weight of 245.36 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-hydroxypentyl)-N-prop-2-enylpentan-1-amine oxide is sourced from PubChem (CID 135338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).