4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride

C18H20ClN3O2 — CID 137378924

IUPAC4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cc(NCC(O)CO)cc3c2CNC3)cc1
InChIInChI=1S/C18H19N3O2.ClH/c19-7-12-1-3-13(4-2-12)17-6-15(21-9-16(23)11-22)5-14-8-20-10-18(14)17;/h1-6,16,20-23H,8-11H2;1H
InChIKeyUQAHJXPDLBKOFU-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.02
Rot. Bonds5

About 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride

4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride (PubChem CID 137378924) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride
PubChem CID137378924
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cc(NCC(O)CO)cc3c2CNC3)cc1
InChIInChI=1S/C18H19N3O2.ClH/c19-7-12-1-3-13(4-2-12)17-6-15(21-9-16(23)11-22)5-14-8-20-10-18(14)17;/h1-6,16,20-23H,8-11H2;1H
InChIKeyUQAHJXPDLBKOFU-UHFFFAOYSA-N
XLogP2.02
TPSA88.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430399
4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
CID 130430725
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
CID 168641046
5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
CID 168594037
3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propane-1,2-diol
CID 115121860
3-(1H-pyrrol-3-ylamino)propane-1,2-diol
CID 115121889
6-(2,3-dihydroxypropylamino)-3,4-dihydro-1H-quinazolin-2-one
CID 168593696
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
CID 168594427
3-chloro-4-(2,3-dihydroxypropylamino)-5-iodobenzonitrile
CID 168597486
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride (CID 137378924) is 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(-c2cc(NCC(O)CO)cc3c2CNC3)cc1.
What is the InChIKey of 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride?
The InChIKey is UQAHJXPDLBKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.ClH/c19-7-12-1-3-13(4-2-12)17-6-15(21-9-16(23)11-22)5-14-8-20-10-18(14)17;/h1-6,16,20-23H,8-11H2;1H.
What are the key properties of 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride?
4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 137378924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).