1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride

C17H27ClNO2- — CID 21237821

IUPAC1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
SMILESCc1ccc(OCC(O)CN2CCC(C)CC2)cc1C.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-13-6-8-18(9-7-13)11-16(19)12-20-17-5-4-14(2)15(3)10-17;/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3;1H/p-1
InChIKeyVHMSDBAZLDAZEB-UHFFFAOYSA-M
MW312.86 g/mol
LogP-0.22
Rot. Bonds5

About 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride

1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride (PubChem CID 21237821) has the molecular formula C17H27ClNO2- and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
PubChem CID21237821
Molecular FormulaC17H27ClNO2-
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
SMILESCc1ccc(OCC(O)CN2CCC(C)CC2)cc1C.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-13-6-8-18(9-7-13)11-16(19)12-20-17-5-4-14(2)15(3)10-17;/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3;1H/p-1
InChIKeyVHMSDBAZLDAZEB-UHFFFAOYSA-M
XLogP-0.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
1-(3-methylpiperidin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237412
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
(2S)-1-(4-methylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 753615
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride (CID 21237821) is 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride.
What is the SMILES notation for 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The canonical SMILES for 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride is Cc1ccc(OCC(O)CN2CCC(C)CC2)cc1C.[Cl-].
What is the InChIKey of 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The InChIKey is VHMSDBAZLDAZEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO2.ClH/c1-13-6-8-18(9-7-13)11-16(19)12-20-17-5-4-14(2)15(3)10-17;/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3;1H/p-1.
What are the key properties of 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride has a molecular weight of 312.86 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride is sourced from PubChem (CID 21237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).