1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol

C18H30NO2+ — CID 23966850

IUPAC1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCCCC[N+]1(CC(O)COc2ccccc2)CCCCC1
InChIInChI=1S/C18H30NO2/c1-2-3-12-19(13-8-5-9-14-19)15-17(20)16-21-18-10-6-4-7-11-18/h4,6-7,10-11,17,20H,2-3,5,8-9,12-16H2,1H3/q+1
InChIKeyPOTYSSPFHWRMCS-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.23
Rot. Bonds8

About 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol

1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 23966850) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID23966850
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCCCC[N+]1(CC(O)COc2ccccc2)CCCCC1
InChIInChI=1S/C18H30NO2/c1-2-3-12-19(13-8-5-9-14-19)15-17(20)16-21-18-10-6-4-7-11-18/h4,6-7,10-11,17,20H,2-3,5,8-9,12-16H2,1H3/q+1
InChIKeyPOTYSSPFHWRMCS-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-phenoxyheptan-2-ol
CID 12731443
1-phenoxytetradecan-2-ol
CID 11609222
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
CID 137321548
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
CID 23937938
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol (CID 23966850) is 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol is CCCC[N+]1(CC(O)COc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is POTYSSPFHWRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2/c1-2-3-12-19(13-8-5-9-14-19)15-17(20)16-21-18-10-6-4-7-11-18/h4,6-7,10-11,17,20H,2-3,5,8-9,12-16H2,1H3/q+1.
What are the key properties of 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol?
1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 23966850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).