2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one

C13H17NO3 — CID 116560166

IUPAC2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
SMILESCC(C)(N)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO3/c1-13(2,14)12(15)9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyQPVRINWSKVAAPY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds2

About 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one

2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one (PubChem CID 116560166) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
PubChem CID116560166
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
SMILESCC(C)(N)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO3/c1-13(2,14)12(15)9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyQPVRINWSKVAAPY-UHFFFAOYSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-methylbutan-1-one
CID 116746759
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-2-methoxybutan-1-one
CID 116747641
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one (CID 116560166) is 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one is CC(C)(N)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one?
The InChIKey is QPVRINWSKVAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,14)12(15)9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8H,3,6-7,14H2,1-2H3.
What are the key properties of 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one?
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 116560166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).