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

C13H25NO2 — CID 102648207

IUPAC2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C13H25NO2/c1-11(2)10-14-8-7-13(3,15)12-6-4-5-9-16-12/h6,11,14-15H,4-5,7-10H2,1-3H3
InChIKeyIKGCLXZYUSMMDR-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.07
Rot. Bonds6

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

2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol (PubChem CID 102648207) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol
PubChem CID102648207
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol
SMILESCC(C)CNCCC(C)(O)C1=CCCCO1
InChIInChI=1S/C13H25NO2/c1-11(2)10-14-8-7-13(3,15)12-6-4-5-9-16-12/h6,11,14-15H,4-5,7-10H2,1-3H3
InChIKeyIKGCLXZYUSMMDR-UHFFFAOYSA-N
XLogP2.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.07
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-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol (CID 102648207) is 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol is CC(C)CNCCC(C)(O)C1=CCCCO1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is IKGCLXZYUSMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)10-14-8-7-13(3,15)12-6-4-5-9-16-12/h6,11,14-15H,4-5,7-10H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol?
2-(3,4-dihydro-2H-pyran-6-yl)-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 2.07, 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-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 102648207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).