(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol

C18H21ClNO2+ — CID 7439336

IUPAC(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H20ClNO2/c19-15-6-8-17(9-7-15)22-18-5-1-3-14(11-18)12-20-10-2-4-16(21)13-20/h1,3,5-9,11,16,21H,2,4,10,12-13H2/p+1/t16-/m0/s1
InChIKeyDLJIWGXIMPFJLY-INIZCTEOSA-O
MW318.82 g/mol
LogP2.67
Rot. Bonds4

About (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol

(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol (PubChem CID 7439336) has the molecular formula C18H21ClNO2+ and a molecular weight of 318.82 g/mol. Its IUPAC name is (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
PubChem CID7439336
Molecular FormulaC18H21ClNO2+
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
SMILESO[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H20ClNO2/c19-15-6-8-17(9-7-15)22-18-5-1-3-14(11-18)12-20-10-2-4-16(21)13-20/h1,3,5-9,11,16,21H,2,4,10,12-13H2/p+1/t16-/m0/s1
InChIKeyDLJIWGXIMPFJLY-INIZCTEOSA-O
XLogP2.67
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
CID 7444215
(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
CID 2173576
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide
CID 169416036
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-ol
CID 6939510
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol (CID 7439336) is (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol is O[C@H]1CCC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol?
The InChIKey is DLJIWGXIMPFJLY-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20ClNO2/c19-15-6-8-17(9-7-15)22-18-5-1-3-14(11-18)12-20-10-2-4-16(21)13-20/h1,3,5-9,11,16,21H,2,4,10,12-13H2/p+1/t16-/m0/s1.
What are the key properties of (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol?
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol has a molecular weight of 318.82 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 7439336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).