1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol

C20H33NO3 — CID 110020038

IUPAC1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN1CCC(C(C)O)C1
InChIInChI=1S/C20H33NO3/c1-14-10-17(20(3,4)5)6-7-19(14)24-13-18(23)12-21-9-8-16(11-21)15(2)22/h6-7,10,15-16,18,22-23H,8-9,11-13H2,1-5H3
InChIKeyZTTMQYZRNLIBKU-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.73
Rot. Bonds6

About 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol

1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 110020038) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID110020038
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN1CCC(C(C)O)C1
InChIInChI=1S/C20H33NO3/c1-14-10-17(20(3,4)5)6-7-19(14)24-13-18(23)12-21-9-8-16(11-21)15(2)22/h6-7,10,15-16,18,22-23H,8-9,11-13H2,1-5H3
InChIKeyZTTMQYZRNLIBKU-UHFFFAOYSA-N
XLogP2.73
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 110020401
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624
1-(2,6-dichlorophenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020039
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 112627641
1-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-N-methylpyrrolidine-2-carboxamide
CID 86831664
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
2-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylethanamine
CID 63907312
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
2-(4-tert-butyl-2-methylphenoxy)-1-cyclohexylethanamine
CID 104749049

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol (CID 110020038) is 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol is Cc1cc(C(C)(C)C)ccc1OCC(O)CN1CCC(C(C)O)C1.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is ZTTMQYZRNLIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-14-10-17(20(3,4)5)6-7-19(14)24-13-18(23)12-21-9-8-16(11-21)15(2)22/h6-7,10,15-16,18,22-23H,8-9,11-13H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol?
1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 335.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 110020038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).