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

C15H21NO3 — CID 116551530

IUPAC7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
SMILESNCCCCCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3/c16-8-4-2-1-3-5-13(17)12-6-7-14-15(11-12)19-10-9-18-14/h6-7,11H,1-5,8-10,16H2
InChIKeyXKAUTHOVJBHBKH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds7

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

7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one (PubChem CID 116551530) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
PubChem CID116551530
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
SMILESNCCCCCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3/c16-8-4-2-1-3-5-13(17)12-6-7-14-15(11-12)19-10-9-18-14/h6-7,11H,1-5,8-10,16H2
InChIKeyXKAUTHOVJBHBKH-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one (CID 116551530) is 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one is NCCCCCCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one?
The InChIKey is XKAUTHOVJBHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c16-8-4-2-1-3-5-13(17)12-6-7-14-15(11-12)19-10-9-18-14/h6-7,11H,1-5,8-10,16H2.
What are the key properties of 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one?
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one is sourced from PubChem (CID 116551530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).