2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene

C21H29NO2 — CID 171532305

IUPAC2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
SMILESC=C.CC.CN(CCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C17H19NO2.C2H6.C2H4/c1-18(12-15-5-3-2-4-6-15)10-9-14-7-8-16-17(11-14)20-13-19-16;2*1-2/h2-8,11H,9-10,12-13H2,1H3;1-2H3;1-2H2
InChIKeyPQYVLLCGWQDFTC-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.92
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene (PubChem CID 171532305) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
PubChem CID171532305
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
SMILESC=C.CC.CN(CCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C17H19NO2.C2H6.C2H4/c1-18(12-15-5-3-2-4-6-15)10-9-14-7-8-16-17(11-14)20-13-19-16;2*1-2/h2-8,11H,9-10,12-13H2,1H3;1-2H3;1-2H2
InChIKeyPQYVLLCGWQDFTC-UHFFFAOYSA-N
XLogP4.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene (CID 171532305) is 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene is C=C.CC.CN(CCc1ccc2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene?
The InChIKey is PQYVLLCGWQDFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C2H6.C2H4/c1-18(12-15-5-3-2-4-6-15)10-9-14-7-8-16-17(11-14)20-13-19-16;2*1-2/h2-8,11H,9-10,12-13H2,1H3;1-2H3;1-2H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene?
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene has a molecular weight of 327.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene is sourced from PubChem (CID 171532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).