2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile

C16H22N2O3 — CID 61039506

IUPAC2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCCC1CCCO1
InChIInChI=1S/C16H22N2O3/c17-10-13-4-1-2-6-16(13)21-12-14(19)11-18-8-7-15-5-3-9-20-15/h1-2,4,6,14-15,18-19H,3,5,7-9,11-12H2
InChIKeyOAQZPMGPLBTTQE-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.46
Rot. Bonds8

About 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile

2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile (PubChem CID 61039506) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
PubChem CID61039506
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCCC1CCCO1
InChIInChI=1S/C16H22N2O3/c17-10-13-4-1-2-6-16(13)21-12-14(19)11-18-8-7-15-5-3-9-20-15/h1-2,4,6,14-15,18-19H,3,5,7-9,11-12H2
InChIKeyOAQZPMGPLBTTQE-UHFFFAOYSA-N
XLogP1.46
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.46
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

2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585
2-[2-hydroxy-3-(oxan-3-ylamino)propoxy]benzonitrile
CID 63363298
1-(3-methylphenoxy)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61039860
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
1-methoxy-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 63928603
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile (CID 61039506) is 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNCCC1CCCO1.
What is the InChIKey of 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile?
The InChIKey is OAQZPMGPLBTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-10-13-4-1-2-6-16(13)21-12-14(19)11-18-8-7-15-5-3-9-20-15/h1-2,4,6,14-15,18-19H,3,5,7-9,11-12H2.
What are the key properties of 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile?
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile is sourced from PubChem (CID 61039506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).