1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium

C17H18NO2+ — CID 7248452

IUPAC1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESC(=C/c1ccccc1)\C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-9,11,18H,10,12-13H2/p+1/b7-4+
InChIKeyXTUIUIDTYOEITB-QPJJXVBHSA-O
MW268.34 g/mol
LogP2.19
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium

1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 7248452) has the molecular formula C17H18NO2+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
PubChem CID7248452
Molecular FormulaC17H18NO2+
Molecular Weight268.34 g/mol
Exact Mass268.13
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
SMILESC(=C/c1ccccc1)\C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-9,11,18H,10,12-13H2/p+1/b7-4+
InChIKeyXTUIUIDTYOEITB-QPJJXVBHSA-O
XLogP2.19
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
5-(3-phenylprop-2-enoxy)-1,3-benzodioxole
CID 54275545
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059
1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride
CID 110182033
(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one
CID 168866644
(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-cinnamylidene-1,3-oxazolidin-2-one
CID 175532793
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
1,3-benzodioxol-5-ylmethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 2165207
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9314637

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium (CID 7248452) is 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium is C(=C/c1ccccc1)\C[NH2+]Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is XTUIUIDTYOEITB-QPJJXVBHSA-O. The full InChI is InChI=1S/C17H17NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-9,11,18H,10,12-13H2/p+1/b7-4+.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 268.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 7248452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).