1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride

C17H27ClNO2- — CID 21237803

IUPAC1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
SMILESCc1cccc(C)c1OCC(O)CN1CCC(C)CC1.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-13-7-9-18(10-8-13)11-16(19)12-20-17-14(2)5-4-6-15(17)3;/h4-6,13,16,19H,7-12H2,1-3H3;1H/p-1
InChIKeyAFUZAGKZPTXOLE-UHFFFAOYSA-M
MW312.86 g/mol
LogP-0.22
Rot. Bonds5

About 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride

1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride (PubChem CID 21237803) has the molecular formula C17H27ClNO2- and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
PubChem CID21237803
Molecular FormulaC17H27ClNO2-
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
SMILESCc1cccc(C)c1OCC(O)CN1CCC(C)CC1.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-13-7-9-18(10-8-13)11-16(19)12-20-17-14(2)5-4-6-15(17)3;/h4-6,13,16,19H,7-12H2,1-3H3;1H/p-1
InChIKeyAFUZAGKZPTXOLE-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-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 110900550
1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110882096
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342
1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2866483
1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride (CID 21237803) is 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride is Cc1cccc(C)c1OCC(O)CN1CCC(C)CC1.[Cl-].
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
The InChIKey is AFUZAGKZPTXOLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO2.ClH/c1-13-7-9-18(10-8-13)11-16(19)12-20-17-14(2)5-4-6-15(17)3;/h4-6,13,16,19H,7-12H2,1-3H3;1H/p-1.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride?
1-(2,6-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-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride is sourced from PubChem (CID 21237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).