3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile

C13H17N3O2 — CID 54993069

IUPAC3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H17N3O2/c1-9(7-14)8-16(2)11-6-13-12(5-10(11)15)17-3-4-18-13/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyOYKLYDMTWZFNNF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.64
Rot. Bonds3

About 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile

3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 54993069) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile
PubChem CID54993069
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H17N3O2/c1-9(7-14)8-16(2)11-6-13-12(5-10(11)15)17-3-4-18-13/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyOYKLYDMTWZFNNF-UHFFFAOYSA-N
XLogP1.64
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
CID 115425404
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol
CID 43167700
1-N-methyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
6-N-methyl-6-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 63207002
3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
CID 62912327
6-N-methyl-6-N-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 61439556
2-[2-cyanopropyl(methyl)amino]benzonitrile
CID 60966613
3-[(5-aminopyrimidin-4-yl)-methylamino]-2-methylpropanenitrile
CID 79917514
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
3-[4-(chloromethyl)-N,2-dimethylanilino]-2-methylpropanenitrile
CID 62123508
4-[2-cyanopropyl(methyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81060272

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile (CID 54993069) is 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1cc2c(cc1N)OCCO2.
What is the InChIKey of 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is OYKLYDMTWZFNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(7-14)8-16(2)11-6-13-12(5-10(11)15)17-3-4-18-13/h5-6,9H,3-4,8,15H2,1-2H3.
What are the key properties of 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile?
3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 247.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 54993069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).