(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol

C12H16Cl2NO+ — CID 2173576

IUPAC(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H15Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1
InChIKeyXYSDEKXVMVPYIW-NSHDSACASA-O
MW261.17 g/mol
LogP1.53
Rot. Bonds2

About (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol

(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol (PubChem CID 2173576) has the molecular formula C12H16Cl2NO+ and a molecular weight of 261.17 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
PubChem CID2173576
Molecular FormulaC12H16Cl2NO+
Molecular Weight261.17 g/mol
Exact Mass260.06
IUPAC Name(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H15Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1
InChIKeyXYSDEKXVMVPYIW-NSHDSACASA-O
XLogP1.53
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6S)-4-[(2,4-dichlorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
CID 6937797
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol
CID 7445680
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699917
2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8896107
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutan-1-ol
CID 66005122
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110903824
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
CID 116582482

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol (CID 2173576) is (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol is O[C@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol?
The InChIKey is XYSDEKXVMVPYIW-NSHDSACASA-O. The full InChI is InChI=1S/C12H15Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,7-8H2/p+1/t11-/m0/s1.
What are the key properties of (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol?
(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol has a molecular weight of 261.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 2173576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).