2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol

C12H23NO3 — CID 102648208

IUPAC2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol
SMILESCOCCNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C12H23NO3/c1-12(14,6-7-13-8-10-15-2)11-5-3-4-9-16-11/h5,13-14H,3-4,6-10H2,1-2H3
InChIKeyPKZORKBBRSMNRF-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.06
Rot. Bonds7

About 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol

2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol (PubChem CID 102648208) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol
PubChem CID102648208
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol
SMILESCOCCNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C12H23NO3/c1-12(14,6-7-13-8-10-15-2)11-5-3-4-9-16-11/h5,13-14H,3-4,6-10H2,1-2H3
InChIKeyPKZORKBBRSMNRF-UHFFFAOYSA-N
XLogP1.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol (CID 102648208) is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol is COCCNCCC(C)(O)C1=CCCCO1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol?
The InChIKey is PKZORKBBRSMNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(14,6-7-13-8-10-15-2)11-5-3-4-9-16-11/h5,13-14H,3-4,6-10H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol?
2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol has a molecular weight of 229.32 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methoxyethylamino)butan-2-ol is sourced from PubChem (CID 102648208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).