2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

C24H31ClN4O2 — CID 166112085

IUPAC2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC.CC(C)c1ccc(-c2nnco2)cc1.Cc1c(NCC(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C11H13ClN2O.C11H12N2O.C2H6/c1-7(15)6-14-10-4-3-9(5-13)11(12)8(10)2;1-8(2)9-3-5-10(6-4-9)11-13-12-7-14-11;1-2/h3-4,7,14-15H,6H2,1-2H3;3-8H,1-2H3;1-2H3
InChIKeyJSVBXPBMGLCKSN-UHFFFAOYSA-N
MW442.99 g/mol
LogP6.20
Rot. Bonds5

About 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (PubChem CID 166112085) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
PubChem CID166112085
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC.CC(C)c1ccc(-c2nnco2)cc1.Cc1c(NCC(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C11H13ClN2O.C11H12N2O.C2H6/c1-7(15)6-14-10-4-3-9(5-13)11(12)8(10)2;1-8(2)9-3-5-10(6-4-9)11-13-12-7-14-11;1-2/h3-4,7,14-15H,6H2,1-2H3;3-8H,1-2H3;1-2H3
InChIKeyJSVBXPBMGLCKSN-UHFFFAOYSA-N
XLogP6.20
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (CID 166112085) is 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is CC.CC(C)c1ccc(-c2nnco2)cc1.Cc1c(NCC(C)O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is JSVBXPBMGLCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O.C11H12N2O.C2H6/c1-7(15)6-14-10-4-3-9(5-13)11(12)8(10)2;1-8(2)9-3-5-10(6-4-9)11-13-12-7-14-11;1-2/h3-4,7,14-15H,6H2,1-2H3;3-8H,1-2H3;1-2H3.
What are the key properties of 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 442.99 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 166112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).