3-(piperidin-1-ium-4-ylmethyl)phenol chloride

C12H18ClNO — CID 11470198

IUPAC3-(piperidin-1-ium-4-ylmethyl)phenol chloride
SMILESOc1cccc(CC2CC[NH2+]CC2)c1.[Cl-]
InChIInChI=1S/C12H17NO.ClH/c14-12-3-1-2-11(9-12)8-10-4-6-13-7-5-10;/h1-3,9-10,13-14H,4-8H2;1H
InChIKeyWWBDJCORYMHEKR-UHFFFAOYSA-N
MW227.74 g/mol
LogP-2.09
Rot. Bonds2

About 3-(piperidin-1-ium-4-ylmethyl)phenol chloride

3-(piperidin-1-ium-4-ylmethyl)phenol chloride (PubChem CID 11470198) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-(piperidin-1-ium-4-ylmethyl)phenol chloride.

Molecular Properties

Compound Name3-(piperidin-1-ium-4-ylmethyl)phenol chloride
PubChem CID11470198
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-(piperidin-1-ium-4-ylmethyl)phenol chloride
SMILESOc1cccc(CC2CC[NH2+]CC2)c1.[Cl-]
InChIInChI=1S/C12H17NO.ClH/c14-12-3-1-2-11(9-12)8-10-4-6-13-7-5-10;/h1-3,9-10,13-14H,4-8H2;1H
InChIKeyWWBDJCORYMHEKR-UHFFFAOYSA-N
XLogP-2.09
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(azepan-4-ylmethyl)phenol
CID 83261812
3-(piperidin-3-ylmethyl)phenol
CID 57155980
3-(thian-3-ylmethyl)phenol
CID 105462417
5-(cyclopropylmethyl)benzene-1,3-diol
CID 89372434
3-[4-(4-benzylpiperidin-1-yl)butyl]phenol
CID 57143217
3-[(5-methylpyrrolidin-2-yl)methyl]phenol
CID 142544066
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
cis-(2R,3S)-2-[(3-hydroxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 163487392
1-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 166623031
3-[[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]phenol
CID 166612387
4-[[4-[(4-hydroxyphenyl)methyl]cyclohexyl]methyl]phenol
CID 86168962
3-[(cyclobutylamino)methyl]phenol
CID 62416890

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ium-4-ylmethyl)phenol chloride?
The IUPAC name of 3-(piperidin-1-ium-4-ylmethyl)phenol chloride (CID 11470198) is 3-(piperidin-1-ium-4-ylmethyl)phenol chloride.
What is the SMILES notation for 3-(piperidin-1-ium-4-ylmethyl)phenol chloride?
The canonical SMILES for 3-(piperidin-1-ium-4-ylmethyl)phenol chloride is Oc1cccc(CC2CC[NH2+]CC2)c1.[Cl-].
What is the InChIKey of 3-(piperidin-1-ium-4-ylmethyl)phenol chloride?
The InChIKey is WWBDJCORYMHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c14-12-3-1-2-11(9-12)8-10-4-6-13-7-5-10;/h1-3,9-10,13-14H,4-8H2;1H.
What are the key properties of 3-(piperidin-1-ium-4-ylmethyl)phenol chloride?
3-(piperidin-1-ium-4-ylmethyl)phenol chloride has a molecular weight of 227.74 g/mol, XLogP of -2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ium-4-ylmethyl)phenol chloride is sourced from PubChem (CID 11470198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).