3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile

C15H21N3O3 — CID 63284651

IUPAC3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C15H21N3O3/c1-19-6-5-18(4-2-3-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8H,2,4-6,9-11,17H2,1H3
InChIKeyOCYANZQSUKEZNY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.50
Rot. Bonds7

About 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63284651) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID63284651
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C15H21N3O3/c1-19-6-5-18(4-2-3-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8H,2,4-6,9-11,17H2,1H3
InChIKeyOCYANZQSUKEZNY-UHFFFAOYSA-N
XLogP1.50
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile 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-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112646163
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62334002
3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79996157
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
3-[2-methoxyethyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79046293
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
3-[2,3-dihydro-1H-indol-7-ylmethyl(2-methoxyethyl)amino]propanenitrile
CID 114327241
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
3-[2-methoxyethyl(2-oxoethyl)amino]propanenitrile
CID 63285436

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 63284651) is 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cc(N)cc2c1OCOC2.
What is the InChIKey of 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is OCYANZQSUKEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-19-6-5-18(4-2-3-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8H,2,4-6,9-11,17H2,1H3.
What are the key properties of 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 291.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63284651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).