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

C17H17NO3 — CID 116552522

IUPAC2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO3/c18-14(10-12-4-2-1-3-5-12)17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1-7,11,14H,8-10,18H2
InChIKeyICRBVYVTQFNRAN-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.21
Rot. Bonds4

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

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one (PubChem CID 116552522) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
PubChem CID116552522
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO3/c18-14(10-12-4-2-1-3-5-12)17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1-7,11,14H,8-10,18H2
InChIKeyICRBVYVTQFNRAN-UHFFFAOYSA-N
XLogP2.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
CID 116606661
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 151096244
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 168990257
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 177118521
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171268731
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
(1R,2S)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171263056

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one (CID 116552522) is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one is NC(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one?
The InChIKey is ICRBVYVTQFNRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c18-14(10-12-4-2-1-3-5-12)17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1-7,11,14H,8-10,18H2.
What are the key properties of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one?
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 116552522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).