3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile

C16H23N3O2 — CID 62640687

IUPAC3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCCN2CCCC2)c1
InChIInChI=1S/C16H23N3O2/c17-11-14-4-3-5-16(10-14)21-13-15(20)12-18-6-9-19-7-1-2-8-19/h3-5,10,15,18,20H,1-2,6-9,12-13H2
InChIKeyWQQGOPHXUSASGJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.98
Rot. Bonds8

About 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile

3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile (PubChem CID 62640687) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
PubChem CID62640687
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCCN2CCCC2)c1
InChIInChI=1S/C16H23N3O2/c17-11-14-4-3-5-16(10-14)21-13-15(20)12-18-6-9-19-7-1-2-8-19/h3-5,10,15,18,20H,1-2,6-9,12-13H2
InChIKeyWQQGOPHXUSASGJ-UHFFFAOYSA-N
XLogP0.98
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.98
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

1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
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3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
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CID 114467656
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
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3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
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3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
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3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[3-(azocan-1-yl)propoxy]benzonitrile
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3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
CID 61462137

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile (CID 62640687) is 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile is N#Cc1cccc(OCC(O)CNCCN2CCCC2)c1.
What is the InChIKey of 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile?
The InChIKey is WQQGOPHXUSASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-11-14-4-3-5-16(10-14)21-13-15(20)12-18-6-9-19-7-1-2-8-19/h3-5,10,15,18,20H,1-2,6-9,12-13H2.
What are the key properties of 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile?
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile is sourced from PubChem (CID 62640687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).