(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol

C25H36NO2+ — CID 6961243

IUPAC(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol
SMILESCC(C)CCOc1ccc([C@H](O)[C@@H](C[NH+]2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-20(2)15-18-28-23-13-11-22(12-14-23)25(27)24(21-9-5-3-6-10-21)19-26-16-7-4-8-17-26/h3,5-6,9-14,20,24-25,27H,4,7-8,15-19H2,1-2H3/p+1/t24-,25-/m0/s1
InChIKeyBVFZXSGNFKRJJA-DQEYMECFSA-O
MW382.57 g/mol
LogP4.00
Rot. Bonds9

About (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol

(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol (PubChem CID 6961243) has the molecular formula C25H36NO2+ and a molecular weight of 382.57 g/mol. Its IUPAC name is (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol
PubChem CID6961243
Molecular FormulaC25H36NO2+
Molecular Weight382.57 g/mol
Exact Mass382.27
IUPAC Name(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol
SMILESCC(C)CCOc1ccc([C@H](O)[C@@H](C[NH+]2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-20(2)15-18-28-23-13-11-22(12-14-23)25(27)24(21-9-5-3-6-10-21)19-26-16-7-4-8-17-26/h3,5-6,9-14,20,24-25,27H,4,7-8,15-19H2,1-2H3/p+1/t24-,25-/m0/s1
InChIKeyBVFZXSGNFKRJJA-DQEYMECFSA-O
XLogP4.00
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol with MolForge

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Related Compounds

1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 44654845
(1R,2S)-1-(4-butoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
CID 7336125
3-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 3326778
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
(1R,2R)-4-methyl-1,2-diphenylpentan-1-ol
CID 6976778
N-(4-hydroxy-2-phenylpentyl)-4-(3-methylbutoxy)benzamide
CID 71852516
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
N-cyclohexyl-N-methyl-4-(3-methylbutoxy)benzamide
CID 4948247

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol?
The IUPAC name of (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol (CID 6961243) is (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol.
What is the SMILES notation for (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol?
The canonical SMILES for (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol is CC(C)CCOc1ccc([C@H](O)[C@@H](C[NH+]2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol?
The InChIKey is BVFZXSGNFKRJJA-DQEYMECFSA-O. The full InChI is InChI=1S/C25H35NO2/c1-20(2)15-18-28-23-13-11-22(12-14-23)25(27)24(21-9-5-3-6-10-21)19-26-16-7-4-8-17-26/h3,5-6,9-14,20,24-25,27H,4,7-8,15-19H2,1-2H3/p+1/t24-,25-/m0/s1.
What are the key properties of (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol?
(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol has a molecular weight of 382.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol is sourced from PubChem (CID 6961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).