1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol

C18H23NO3 — CID 111103265

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
SMILESOCC1CCCN1CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H23NO3/c20-12-15-7-4-10-19(15)11-16(21)13-22-18-9-3-6-14-5-1-2-8-17(14)18/h1-3,5-6,8-9,15-16,20-21H,4,7,10-13H2
InChIKeyDXZKXXUZKROCOI-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.04
Rot. Bonds6

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 111103265) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID111103265
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
SMILESOCC1CCCN1CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H23NO3/c20-12-15-7-4-10-19(15)11-16(21)13-22-18-9-3-6-14-5-1-2-8-17(14)18/h1-3,5-6,8-9,15-16,20-21H,4,7,10-13H2
InChIKeyDXZKXXUZKROCOI-UHFFFAOYSA-N
XLogP2.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-3-naphthalen-1-yloxypropyl)pyrrolidine-2-carboxylic acid
CID 110182844
1-(2-aminophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 61406761
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-(4-bromophenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921512
1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 134033749
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921385
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
1-cyclopentyl-2-naphthalen-1-yloxyethanol
CID 104753513
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 63978859
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 11923360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol (CID 111103265) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol is OCC1CCCN1CC(O)COc1cccc2ccccc12.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is DXZKXXUZKROCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-12-15-7-4-10-19(15)11-16(21)13-22-18-9-3-6-14-5-1-2-8-17(14)18/h1-3,5-6,8-9,15-16,20-21H,4,7,10-13H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 301.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 111103265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).