2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile

C15H18N2O2 — CID 116643978

IUPAC2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
SMILESCC#CCCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C15H18N2O2/c1-2-3-6-9-17-11-14(18)12-19-15-8-5-4-7-13(15)10-16/h4-5,7-8,14,17-18H,6,9,11-12H2,1H3
InChIKeyGSQLANXMYYCARV-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.30
Rot. Bonds7

About 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile

2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile (PubChem CID 116643978) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
PubChem CID116643978
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
SMILESCC#CCCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C15H18N2O2/c1-2-3-6-9-17-11-14(18)12-19-15-8-5-4-7-13(15)10-16/h4-5,7-8,14,17-18H,6,9,11-12H2,1H3
InChIKeyGSQLANXMYYCARV-UHFFFAOYSA-N
XLogP1.30
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
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-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile (CID 116643978) is 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile is CC#CCCNCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile?
The InChIKey is GSQLANXMYYCARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-6-9-17-11-14(18)12-19-15-8-5-4-7-13(15)10-16/h4-5,7-8,14,17-18H,6,9,11-12H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile?
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile is sourced from PubChem (CID 116643978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).