2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile

C13H18N2O4 — CID 66170152

IUPAC2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCC(O)CO
InChIInChI=1S/C13H18N2O4/c14-5-10-3-1-2-4-13(10)19-9-12(18)7-15-6-11(17)8-16/h1-4,11-12,15-18H,6-9H2
InChIKeyLSKMYGNBGQEDEN-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.76
Rot. Bonds8

About 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile

2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 66170152) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID66170152
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCC(O)CO
InChIInChI=1S/C13H18N2O4/c14-5-10-3-1-2-4-13(10)19-9-12(18)7-15-6-11(17)8-16/h1-4,11-12,15-18H,6-9H2
InChIKeyLSKMYGNBGQEDEN-UHFFFAOYSA-N
XLogP-0.76
TPSA105.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
CID 106399300
2-[2-hydroxy-3-(1,2-oxazol-5-ylmethylamino)propoxy]benzonitrile
CID 106417937
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-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile (CID 66170152) is 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNCC(O)CO.
What is the InChIKey of 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is LSKMYGNBGQEDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-5-10-3-1-2-4-13(10)19-9-12(18)7-15-6-11(17)8-16/h1-4,11-12,15-18H,6-9H2.
What are the key properties of 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile?
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 66170152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).