2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile

C13H15ClN2O3 — CID 62585892

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClN2O3/c14-10-6-9(11(8-15)16-2-1-3-17)7-12-13(10)19-5-4-18-12/h6-7,11,16-17H,1-5H2
InChIKeyOJXCKGFTWZFMOI-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.65
Rot. Bonds5

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 62585892) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID62585892
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClN2O3/c14-10-6-9(11(8-15)16-2-1-3-17)7-12-13(10)19-5-4-18-12/h6-7,11,16-17H,1-5H2
InChIKeyOJXCKGFTWZFMOI-UHFFFAOYSA-N
XLogP1.65
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 61004926
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile (CID 62585892) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile is N#CC(NCCCO)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is OJXCKGFTWZFMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-10-6-9(11(8-15)16-2-1-3-17)7-12-13(10)19-5-4-18-12/h6-7,11,16-17H,1-5H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 282.73 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 62585892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).