(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol

C14H22NO3+ — CID 2173552

IUPAC(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
SMILESCOc1ccc(OC)c(C[NH+]2CCC[C@H](O)C2)c1
InChIInChI=1S/C14H21NO3/c1-17-13-5-6-14(18-2)11(8-13)9-15-7-3-4-12(16)10-15/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyJAITZLCJEAIXBU-LBPRGKRZSA-O
MW252.33 g/mol
LogP0.24
Rot. Bonds4

About (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol

(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol (PubChem CID 2173552) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
PubChem CID2173552
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
SMILESCOc1ccc(OC)c(C[NH+]2CCC[C@H](O)C2)c1
InChIInChI=1S/C14H21NO3/c1-17-13-5-6-14(18-2)11(8-13)9-15-7-3-4-12(16)10-15/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyJAITZLCJEAIXBU-LBPRGKRZSA-O
XLogP0.24
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-methoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7439248
(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7442851
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7428285
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
CID 6943194
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol
CID 6938397
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(2,5-dimethoxyphenyl)methyl]azetidin-3-ol
CID 63282227
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol (CID 2173552) is (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol is COc1ccc(OC)c(C[NH+]2CCC[C@H](O)C2)c1.
What is the InChIKey of (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The InChIKey is JAITZLCJEAIXBU-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H21NO3/c1-17-13-5-6-14(18-2)11(8-13)9-15-7-3-4-12(16)10-15/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol has a molecular weight of 252.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 2173552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).