2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate

C13H22ClNO3 — CID 43833384

IUPAC2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate
SMILESCc1cc(C[NH+]2CCOCC2)c(C)cc1O.O.[Cl-]
InChIInChI=1S/C13H19NO2.ClH.H2O/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14;;/h7-8,15H,3-6,9H2,1-2H3;1H;1H2
InChIKeyYDWYMYGHRUUHBI-UHFFFAOYSA-N
MW275.78 g/mol
LogP-3.40
Rot. Bonds2

About 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate

2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate (PubChem CID 43833384) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate.

Molecular Properties

Compound Name2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate
PubChem CID43833384
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate
SMILESCc1cc(C[NH+]2CCOCC2)c(C)cc1O.O.[Cl-]
InChIInChI=1S/C13H19NO2.ClH.H2O/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14;;/h7-8,15H,3-6,9H2,1-2H3;1H;1H2
InChIKeyYDWYMYGHRUUHBI-UHFFFAOYSA-N
XLogP-3.40
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-3.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6918978
4-(morpholin-4-ium-4-ylmethyl)phenol
CID 6943124
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
4-[(3-methylthiophen-2-yl)methyl]morpholin-4-ium
CID 6943004
2-methyl-5-(morpholin-4-ium-4-ylmethyl)furan-3-carboxylic acid
CID 5219059
2,5-dimethyl-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]benzamide
CID 9481202
4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
CID 6955817
(4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7348776
2-(4-methylphenyl)-1-morpholin-4-ium-4-ylpropan-2-ol chloride
CID 18778028
4-(naphthalen-1-ylmethyl)morpholin-4-ium
CID 6942888
1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione
CID 7077860

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate?
The IUPAC name of 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate (CID 43833384) is 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate.
What is the SMILES notation for 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate?
The canonical SMILES for 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate is Cc1cc(C[NH+]2CCOCC2)c(C)cc1O.O.[Cl-].
What is the InChIKey of 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate?
The InChIKey is YDWYMYGHRUUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH.H2O/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14;;/h7-8,15H,3-6,9H2,1-2H3;1H;1H2.
What are the key properties of 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate?
2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate has a molecular weight of 275.78 g/mol, XLogP of -3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(morpholin-4-ium-4-ylmethyl)phenol;chloride;hydrate is sourced from PubChem (CID 43833384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).