3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile

C14H18N2O3 — CID 106669453

IUPAC3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CC(O)C(O)C2)c1
InChIInChI=1S/C14H18N2O3/c15-8-11-3-1-4-12(7-11)19-6-2-5-16-9-13(17)14(18)10-16/h1,3-4,7,13-14,17-18H,2,5-6,9-10H2
InChIKeyGHVKSYPWOXEHCY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.36
Rot. Bonds5

About 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile

3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile (PubChem CID 106669453) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
PubChem CID106669453
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CC(O)C(O)C2)c1
InChIInChI=1S/C14H18N2O3/c15-8-11-3-1-4-12(7-11)19-6-2-5-16-9-13(17)14(18)10-16/h1,3-4,7,13-14,17-18H,2,5-6,9-10H2
InChIKeyGHVKSYPWOXEHCY-UHFFFAOYSA-N
XLogP0.36
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-[3-(azocan-1-yl)propoxy]benzonitrile
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(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
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3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
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3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
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3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
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3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile (CID 106669453) is 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCN2CC(O)C(O)C2)c1.
What is the InChIKey of 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile?
The InChIKey is GHVKSYPWOXEHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-8-11-3-1-4-12(7-11)19-6-2-5-16-9-13(17)14(18)10-16/h1,3-4,7,13-14,17-18H,2,5-6,9-10H2.
What are the key properties of 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile?
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 106669453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).