2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile

C13H16N2O3 — CID 62586070

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O3/c14-9-11(15-4-1-5-16)10-2-3-12-13(8-10)18-7-6-17-12/h2-3,8,11,15-16H,1,4-7H2
InChIKeyDIPATZVMQWUFFJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.99
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 62586070) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID62586070
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESN#CC(NCCCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O3/c14-9-11(15-4-1-5-16)10-2-3-12-13(8-10)18-7-6-17-12/h2-3,8,11,15-16H,1,4-7H2
InChIKeyDIPATZVMQWUFFJ-UHFFFAOYSA-N
XLogP0.99
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
CID 106840592
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile (CID 62586070) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile is N#CC(NCCCO)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is DIPATZVMQWUFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-9-11(15-4-1-5-16)10-2-3-12-13(8-10)18-7-6-17-12/h2-3,8,11,15-16H,1,4-7H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 248.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 62586070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).