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

C12H23NO2 — CID 102648204

IUPAC2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C12H23NO2/c1-3-8-13-9-7-12(2,14)11-6-4-5-10-15-11/h6,13-14H,3-5,7-10H2,1-2H3
InChIKeyOTCMFWIPUHOABJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.82
Rot. Bonds6

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

2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol (PubChem CID 102648204) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol
PubChem CID102648204
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C12H23NO2/c1-3-8-13-9-7-12(2,14)11-6-4-5-10-15-11/h6,13-14H,3-5,7-10H2,1-2H3
InChIKeyOTCMFWIPUHOABJ-UHFFFAOYSA-N
XLogP1.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.82
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 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol (CID 102648204) is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol is CCCNCCC(C)(O)C1=CCCCO1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol?
The InChIKey is OTCMFWIPUHOABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-8-13-9-7-12(2,14)11-6-4-5-10-15-11/h6,13-14H,3-5,7-10H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol?
2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol has a molecular weight of 213.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(propylamino)butan-2-ol is sourced from PubChem (CID 102648204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).