1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one

C12H15NO3 — CID 2925580

IUPAC1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H15NO3/c1-2-3-10(14)8-6-11-12(7-9(8)13)16-5-4-15-11/h6-7H,2-5,13H2,1H3
InChIKeySSWOJWLEQYQHCP-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds3

About 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one

1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one (PubChem CID 2925580) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
PubChem CID2925580
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H15NO3/c1-2-3-10(14)8-6-11-12(7-9(8)13)16-5-4-15-11/h6-7H,2-5,13H2,1H3
InChIKeySSWOJWLEQYQHCP-UHFFFAOYSA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 168513808
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 103543443
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one (CID 2925580) is 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one.
What is the SMILES notation for 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The canonical SMILES for 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one is CCCC(=O)c1cc2c(cc1N)OCCO2.
What is the InChIKey of 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The InChIKey is SSWOJWLEQYQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-10(14)8-6-11-12(7-9(8)13)16-5-4-15-11/h6-7H,2-5,13H2,1H3.
What are the key properties of 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one has a molecular weight of 221.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one is sourced from PubChem (CID 2925580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).