5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile

C13H17ClN2O3 — CID 21434094

IUPAC5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
SMILESCC(CO)NCC(O)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H17ClN2O3/c1-9(7-17)16-6-12(18)8-19-13-3-2-11(14)4-10(13)5-15/h2-4,9,12,16-18H,6-8H2,1H3
InChIKeySXCIMJDWKXPJJU-UHFFFAOYSA-N
MW284.74 g/mol
LogP0.92
Rot. Bonds7

About 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile

5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile (PubChem CID 21434094) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
PubChem CID21434094
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
SMILESCC(CO)NCC(O)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H17ClN2O3/c1-9(7-17)16-6-12(18)8-19-13-3-2-11(14)4-10(13)5-15/h2-4,9,12,16-18H,6-8H2,1H3
InChIKeySXCIMJDWKXPJJU-UHFFFAOYSA-N
XLogP0.92
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
1-(2,4-dichlorophenoxy)-3-(4-methylpentan-2-ylamino)propan-2-ol
CID 60902173
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(2,5-dichlorophenoxy)-3-[1-(dimethylamino)propan-2-ylamino]propan-2-ol
CID 82939369
1-(2,4-dichlorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635510
1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12641176
2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
CID 54495083
N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
CID 70510770
1-(2,5-dichlorophenoxy)-3-[(1-hydroxy-3-methoxypropan-2-yl)amino]propan-2-ol
CID 106190688
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile (CID 21434094) is 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile is CC(CO)NCC(O)COc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
The InChIKey is SXCIMJDWKXPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(7-17)16-6-12(18)8-19-13-3-2-11(14)4-10(13)5-15/h2-4,9,12,16-18H,6-8H2,1H3.
What are the key properties of 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile?
5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile has a molecular weight of 284.74 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 21434094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).