(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol

C20H33NO2 — CID 2086476

IUPAC(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCC(C)CC1
InChIInChI=1S/C20H33NO2/c1-15-8-10-21(11-9-15)13-18(22)14-23-19-7-6-17(12-16(19)2)20(3,4)5/h6-7,12,15,18,22H,8-11,13-14H2,1-5H3/t18-/m1/s1
InChIKeyUBQRGLZNVLIMRZ-GOSISDBHSA-N
MW319.49 g/mol
LogP3.76
Rot. Bonds5

About (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol

(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 2086476) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID2086476
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCC(C)CC1
InChIInChI=1S/C20H33NO2/c1-15-8-10-21(11-9-15)13-18(22)14-23-19-7-6-17(12-16(19)2)20(3,4)5/h6-7,12,15,18,22H,8-11,13-14H2,1-5H3/t18-/m1/s1
InChIKeyUBQRGLZNVLIMRZ-GOSISDBHSA-N
XLogP3.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020038
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
1-(2-methyl-5-nitrophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 109415985
1-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-N-methylpyrrolidine-2-carboxamide
CID 86831664
1-(2-bromophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4085306
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 2086476) is (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol is Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCC(C)CC1.
What is the InChIKey of (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is UBQRGLZNVLIMRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33NO2/c1-15-8-10-21(11-9-15)13-18(22)14-23-19-7-6-17(12-16(19)2)20(3,4)5/h6-7,12,15,18,22H,8-11,13-14H2,1-5H3/t18-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol?
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 319.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 2086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).