1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol

C13H25NO2 — CID 566034

IUPAC1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol
SMILESCCC(O)CC1CC=CC(CC(C)O)N1C
InChIInChI=1S/C13H25NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h5-6,10-13,15-16H,4,7-9H2,1-3H3
InChIKeyYDGRDDWFYSHYSZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.55
Rot. Bonds5

About 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol

1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol (PubChem CID 566034) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol.

Molecular Properties

Compound Name1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol
PubChem CID566034
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol
SMILESCCC(O)CC1CC=CC(CC(C)O)N1C
InChIInChI=1S/C13H25NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h5-6,10-13,15-16H,4,7-9H2,1-3H3
InChIKeyYDGRDDWFYSHYSZ-UHFFFAOYSA-N
XLogP1.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-6-EN-3-OL
CID 11094703
(Z,2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162644673
SK3 Channel-IN-1
CID 162663884
(Z,2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadec-10-en-2-ol
CID 162672857
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]nonadecan-2-ol
CID 162645797
(2S)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162648428
(2R)-1-[(6R)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]henicosan-2-ol
CID 162677238
(2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 10682466
Andrachcinine
CID 10777283
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
CID 162998608
8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol
CID 564940
6,7-Dehydrotropin
CID 14403146

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol?
The IUPAC name of 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol (CID 566034) is 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol.
What is the SMILES notation for 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol?
The canonical SMILES for 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol is CCC(O)CC1CC=CC(CC(C)O)N1C.
What is the InChIKey of 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol?
The InChIKey is YDGRDDWFYSHYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-13(16)9-12-7-5-6-11(14(12)3)8-10(2)15/h5-6,10-13,15-16H,4,7-9H2,1-3H3.
What are the key properties of 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol?
1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]butan-2-ol is sourced from PubChem (CID 566034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).