1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C22H29NO2 — CID 3146695

IUPAC1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(C)(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1
InChIInChI=1S/C22H29NO2/c1-22(2,18-8-4-3-5-9-18)19-10-12-21(13-11-19)25-17-20(24)16-23-14-6-7-15-23/h3-5,8-13,20,24H,6-7,14-17H2,1-2H3
InChIKeyISEWSVBZRATECX-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 3146695) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID3146695
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(C)(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1
InChIInChI=1S/C22H29NO2/c1-22(2,18-8-4-3-5-9-18)19-10-12-21(13-11-19)25-17-20(24)16-23-14-6-7-15-23/h3-5,8-13,20,24H,6-7,14-17H2,1-2H3
InChIKeyISEWSVBZRATECX-UHFFFAOYSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 3146695) is 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is CC(C)(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1.
What is the InChIKey of 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is ISEWSVBZRATECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-22(2,18-8-4-3-5-9-18)19-10-12-21(13-11-19)25-17-20(24)16-23-14-6-7-15-23/h3-5,8-13,20,24H,6-7,14-17H2,1-2H3.
What are the key properties of 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 339.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylpropan-2-yl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 3146695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).