(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one

C17H15NO3 — CID 6111236

IUPAC(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-15(14-4-2-1-3-5-14)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16/h1-10,18H,11-12H2/b9-8+
InChIKeyABOJWHXYBRTNMZ-CMDGGOBGSA-N
MW281.31 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one (PubChem CID 6111236) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
PubChem CID6111236
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-15(14-4-2-1-3-5-14)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16/h1-10,18H,11-12H2/b9-8+
InChIKeyABOJWHXYBRTNMZ-CMDGGOBGSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 5425994
(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 155819078
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one (CID 6111236) is (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one is O=C(/C=C/NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one?
The InChIKey is ABOJWHXYBRTNMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO3/c19-15(14-4-2-1-3-5-14)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16/h1-10,18H,11-12H2/b9-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6111236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).