1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide

C9H19NO3 — CID 87575823

IUPAC1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide
SMILESC=CC[N+]([O-])(C(O)CC)C(O)CC
InChIInChI=1S/C9H19NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4,8-9,11-12H,1,5-7H2,2-3H3
InChIKeyGLABSNSOYSUCDV-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.94
Rot. Bonds6

About 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide

1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide (PubChem CID 87575823) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide.

Molecular Properties

Compound Name1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide
PubChem CID87575823
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide
SMILESC=CC[N+]([O-])(C(O)CC)C(O)CC
InChIInChI=1S/C9H19NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4,8-9,11-12H,1,5-7H2,2-3H3
InChIKeyGLABSNSOYSUCDV-UHFFFAOYSA-N
XLogP0.94
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide?
The IUPAC name of 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide (CID 87575823) is 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide.
What is the SMILES notation for 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide?
The canonical SMILES for 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide is C=CC[N+]([O-])(C(O)CC)C(O)CC.
What is the InChIKey of 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide?
The InChIKey is GLABSNSOYSUCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-7-10(13,8(11)5-2)9(12)6-3/h4,8-9,11-12H,1,5-7H2,2-3H3.
What are the key properties of 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide?
1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide has a molecular weight of 189.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(1-hydroxypropyl)-N-prop-2-enylpropan-1-amine oxide is sourced from PubChem (CID 87575823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).