1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol

C14H20NO+ — CID 134858640

IUPAC1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol
SMILESOC(CC[N+]1=CCCCC1)c1ccccc1
InChIInChI=1S/C14H20NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8,10,14,16H,2,5-6,9,11-12H2/q+1
InChIKeyOMGFOZLRRKGSOF-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.38
Rot. Bonds4

About 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol

1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol (PubChem CID 134858640) has the molecular formula C14H20NO+ and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol
PubChem CID134858640
Molecular FormulaC14H20NO+
Molecular Weight218.32 g/mol
Exact Mass218.15
IUPAC Name1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol
SMILESOC(CC[N+]1=CCCCC1)c1ccccc1
InChIInChI=1S/C14H20NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8,10,14,16H,2,5-6,9,11-12H2/q+1
InChIKeyOMGFOZLRRKGSOF-UHFFFAOYSA-N
XLogP2.38
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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N-Diethylnorephedrine
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Ubine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol?
The IUPAC name of 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol (CID 134858640) is 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol?
The canonical SMILES for 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol is OC(CC[N+]1=CCCCC1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol?
The InChIKey is OMGFOZLRRKGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8,10,14,16H,2,5-6,9,11-12H2/q+1.
What are the key properties of 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol?
1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol has a molecular weight of 218.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 134858640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).