3-(propan-2-ylideneamino)oxypropan-1-ol

C6H13NO2 — CID 22078105

IUPAC3-(propan-2-ylideneamino)oxypropan-1-ol
SMILESCC(C)=NOCCCO
InChIInChI=1S/C6H13NO2/c1-6(2)7-9-5-3-4-8/h8H,3-5H2,1-2H3
InChIKeyPQEKZZSGQRDOJX-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.78
Rot. Bonds4

About 3-(propan-2-ylideneamino)oxypropan-1-ol

3-(propan-2-ylideneamino)oxypropan-1-ol (PubChem CID 22078105) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-(propan-2-ylideneamino)oxypropan-1-ol.

Molecular Properties

Compound Name3-(propan-2-ylideneamino)oxypropan-1-ol
PubChem CID22078105
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-(propan-2-ylideneamino)oxypropan-1-ol
SMILESCC(C)=NOCCCO
InChIInChI=1S/C6H13NO2/c1-6(2)7-9-5-3-4-8/h8H,3-5H2,1-2H3
InChIKeyPQEKZZSGQRDOJX-UHFFFAOYSA-N
XLogP0.78
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylideneamino)oxypropan-1-ol?
The IUPAC name of 3-(propan-2-ylideneamino)oxypropan-1-ol (CID 22078105) is 3-(propan-2-ylideneamino)oxypropan-1-ol.
What is the SMILES notation for 3-(propan-2-ylideneamino)oxypropan-1-ol?
The canonical SMILES for 3-(propan-2-ylideneamino)oxypropan-1-ol is CC(C)=NOCCCO.
What is the InChIKey of 3-(propan-2-ylideneamino)oxypropan-1-ol?
The InChIKey is PQEKZZSGQRDOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-6(2)7-9-5-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of 3-(propan-2-ylideneamino)oxypropan-1-ol?
3-(propan-2-ylideneamino)oxypropan-1-ol has a molecular weight of 131.18 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylideneamino)oxypropan-1-ol is sourced from PubChem (CID 22078105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).