1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene

C8H19NO3 — CID 91148129

IUPAC1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene
SMILESC=CC.CNCC(O)COOC
InChIInChI=1S/C5H13NO3.C3H6/c1-6-3-5(7)4-9-8-2;1-3-2/h5-7H,3-4H2,1-2H3;3H,1H2,2H3
InChIKeyISRHLPAIBWYSGA-UHFFFAOYSA-N
MW177.24 g/mol
LogP0.34
Rot. Bonds5

About 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene

1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene (PubChem CID 91148129) has the molecular formula C8H19NO3 and a molecular weight of 177.24 g/mol. Its IUPAC name is 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene.

Molecular Properties

Compound Name1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene
PubChem CID91148129
Molecular FormulaC8H19NO3
Molecular Weight177.24 g/mol
Exact Mass177.14
IUPAC Name1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene
SMILESC=CC.CNCC(O)COOC
InChIInChI=1S/C5H13NO3.C3H6/c1-6-3-5(7)4-9-8-2;1-3-2/h5-7H,3-4H2,1-2H3;3H,1H2,2H3
InChIKeyISRHLPAIBWYSGA-UHFFFAOYSA-N
XLogP0.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene?
The IUPAC name of 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene (CID 91148129) is 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene.
What is the SMILES notation for 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene?
The canonical SMILES for 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene is C=CC.CNCC(O)COOC.
What is the InChIKey of 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene?
The InChIKey is ISRHLPAIBWYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3.C3H6/c1-6-3-5(7)4-9-8-2;1-3-2/h5-7H,3-4H2,1-2H3;3H,1H2,2H3.
What are the key properties of 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene?
1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene has a molecular weight of 177.24 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-methylperoxypropan-2-ol;prop-1-ene is sourced from PubChem (CID 91148129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).