1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol

C21H27NO2 — CID 134033749

IUPAC1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCCC1Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17-8-5-6-12-21(17)24-16-20(23)15-22-13-7-11-19(22)14-18-9-3-2-4-10-18/h2-6,8-10,12,19-20,23H,7,11,13-16H2,1H3
InChIKeyJLEMYSXBNXBGMV-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.44
Rot. Bonds7

About 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol

1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 134033749) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID134033749
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCCC1Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17-8-5-6-12-21(17)24-16-20(23)15-22-13-7-11-19(22)14-18-9-3-2-4-10-18/h2-6,8-10,12,19-20,23H,7,11,13-16H2,1H3
InChIKeyJLEMYSXBNXBGMV-UHFFFAOYSA-N
XLogP3.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-methylphenoxy)-3-[(2R)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-2-ol
CID 100718470
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 111103265
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296
1-(4-benzylpiperidin-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 18807405
(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
1-(2-aminophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 61406761
1-(2-methylphenoxy)-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 111439811
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932190

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 134033749) is 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN1CCCC1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is JLEMYSXBNXBGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-17-8-5-6-12-21(17)24-16-20(23)15-22-13-7-11-19(22)14-18-9-3-2-4-10-18/h2-6,8-10,12,19-20,23H,7,11,13-16H2,1H3.
What are the key properties of 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol?
1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 134033749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).