4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol

C10H19NO2 — CID 106840689

IUPAC4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol
SMILESOCCCCNCC1CCC=CO1
InChIInChI=1S/C10H19NO2/c12-7-3-2-6-11-9-10-5-1-4-8-13-10/h4,8,10-12H,1-3,5-7,9H2
InChIKeyKECBIHHIBYIJFZ-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.04
Rot. Bonds6

About 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol

4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol (PubChem CID 106840689) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol
PubChem CID106840689
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol
SMILESOCCCCNCC1CCC=CO1
InChIInChI=1S/C10H19NO2/c12-7-3-2-6-11-9-10-5-1-4-8-13-10/h4,8,10-12H,1-3,5-7,9H2
InChIKeyKECBIHHIBYIJFZ-UHFFFAOYSA-N
XLogP1.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol?
The IUPAC name of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol (CID 106840689) is 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol?
The canonical SMILES for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol is OCCCCNCC1CCC=CO1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol?
The InChIKey is KECBIHHIBYIJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c12-7-3-2-6-11-9-10-5-1-4-8-13-10/h4,8,10-12H,1-3,5-7,9H2.
What are the key properties of 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol?
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol has a molecular weight of 185.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butan-1-ol is sourced from PubChem (CID 106840689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).