2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile

C16H19N3O2 — CID 82145820

IUPAC2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
SMILESCCCc1nc2cc3c(cc2n1CC(C)C#N)OCCO3
InChIInChI=1S/C16H19N3O2/c1-3-4-16-18-12-7-14-15(21-6-5-20-14)8-13(12)19(16)10-11(2)9-17/h7-8,11H,3-6,10H2,1-2H3
InChIKeyMIXIMFYHLIZKLG-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.92
Rot. Bonds4

About 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile

2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile (PubChem CID 82145820) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
PubChem CID82145820
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
SMILESCCCc1nc2cc3c(cc2n1CC(C)C#N)OCCO3
InChIInChI=1S/C16H19N3O2/c1-3-4-16-18-12-7-14-15(21-6-5-20-14)8-13(12)19(16)10-11(2)9-17/h7-8,11H,3-6,10H2,1-2H3
InChIKeyMIXIMFYHLIZKLG-UHFFFAOYSA-N
XLogP2.92
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145842
1-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145833
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
CID 82145632
3-(5,6-dichloro-2-ethylbenzimidazol-1-yl)-2-methylpropanenitrile
CID 82145975
2-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145826
1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine
CID 82025029
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845
1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145800
2-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanol
CID 82149428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile (CID 82145820) is 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile is CCCc1nc2cc3c(cc2n1CC(C)C#N)OCCO3.
What is the InChIKey of 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The InChIKey is MIXIMFYHLIZKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-4-16-18-12-7-14-15(21-6-5-20-14)8-13(12)19(16)10-11(2)9-17/h7-8,11H,3-6,10H2,1-2H3.
What are the key properties of 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile has a molecular weight of 285.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile is sourced from PubChem (CID 82145820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).