2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide

C13H19N3O3 — CID 43567840

IUPAC2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H19N3O3/c1-8(2)16-13(17)7-15-10-6-12-11(5-9(10)14)18-3-4-19-12/h5-6,8,15H,3-4,7,14H2,1-2H3,(H,16,17)
InChIKeyZSEYKWJMROZBOM-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.98
Rot. Bonds4

About 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide

2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide (PubChem CID 43567840) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
PubChem CID43567840
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H19N3O3/c1-8(2)16-13(17)7-15-10-6-12-11(5-9(10)14)18-3-4-19-12/h5-6,8,15H,3-4,7,14H2,1-2H3,(H,16,17)
InChIKeyZSEYKWJMROZBOM-UHFFFAOYSA-N
XLogP0.98
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
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

1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
2-(2-amino-5-bromo-4-fluoroanilino)-N-propan-2-ylacetamide
CID 116735525
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
2-[(7-amino-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567820
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949183
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
CID 79378774
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
CID 63858004
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845728

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide (CID 43567840) is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1cc2c(cc1N)OCCO2.
What is the InChIKey of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide?
The InChIKey is ZSEYKWJMROZBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)16-13(17)7-15-10-6-12-11(5-9(10)14)18-3-4-19-12/h5-6,8,15H,3-4,7,14H2,1-2H3,(H,16,17).
What are the key properties of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide?
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide has a molecular weight of 265.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 43567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).