1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol

C21H35NO2 — CID 3416270

IUPAC1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CC(C)CC(C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-15-7-8-20(19(10-15)21(4,5)6)24-14-18(23)13-22-11-16(2)9-17(3)12-22/h7-8,10,16-18,23H,9,11-14H2,1-6H3
InChIKeyNGLDSLCGXAOBKG-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.01
Rot. Bonds5

About 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol

1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol (PubChem CID 3416270) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
PubChem CID3416270
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CC(C)CC(C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-15-7-8-20(19(10-15)21(4,5)6)24-14-18(23)13-22-11-16(2)9-17(3)12-22/h7-8,10,16-18,23H,9,11-14H2,1-6H3
InChIKeyNGLDSLCGXAOBKG-UHFFFAOYSA-N
XLogP4.01
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 93325171
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680
1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
1-(3,5-dimethylpiperidin-1-yl)-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol
CID 3415675

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol (CID 3416270) is 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol is Cc1ccc(OCC(O)CN2CC(C)CC(C)C2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The InChIKey is NGLDSLCGXAOBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-15-7-8-20(19(10-15)21(4,5)6)24-14-18(23)13-22-11-16(2)9-17(3)12-22/h7-8,10,16-18,23H,9,11-14H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol has a molecular weight of 333.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 3416270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).