3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine

C18H19NO3 — CID 54039899

IUPAC3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
SMILESCN(C)CC=C(Oc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-19(2)11-10-16(14-6-4-3-5-7-14)22-15-8-9-17-18(12-15)21-13-20-17/h3-10,12H,11,13H2,1-2H3
InChIKeyLLOUUDHCYZFYLO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.40
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine

3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine (PubChem CID 54039899) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
PubChem CID54039899
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
SMILESCN(C)CC=C(Oc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-19(2)11-10-16(14-6-4-3-5-7-14)22-15-8-9-17-18(12-15)21-13-20-17/h3-10,12H,11,13H2,1-2H3
InChIKeyLLOUUDHCYZFYLO-UHFFFAOYSA-N
XLogP3.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenoxyprop-2-en-1-amine
CID 19734306
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-phenylacetamide
CID 17310206
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine (CID 54039899) is 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine is CN(C)CC=C(Oc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The InChIKey is LLOUUDHCYZFYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19(2)11-10-16(14-6-4-3-5-7-14)22-15-8-9-17-18(12-15)21-13-20-17/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine?
3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine has a molecular weight of 297.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 54039899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).