2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one

C17H17NO3 — CID 82100052

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(17(19)14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)21-11-20-15/h2-9,12,18H,10-11H2,1H3
InChIKeyQXYNTZYMEUHIKL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.78
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one (PubChem CID 82100052) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
PubChem CID82100052
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(17(19)14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)21-11-20-15/h2-9,12,18H,10-11H2,1H3
InChIKeyQXYNTZYMEUHIKL-UHFFFAOYSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
CID 6111236
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
CID 84750415
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one (CID 82100052) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one is CC(NCc1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one?
The InChIKey is QXYNTZYMEUHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(17(19)14-5-3-2-4-6-14)18-10-13-7-8-15-16(9-13)21-11-20-15/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one?
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one is sourced from PubChem (CID 82100052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).