3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine

C18H21NO4 — CID 23335297

IUPAC3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine
SMILESCNCC(OC)C(Oc1ccc2c(c1)OOC2)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-19-11-17(20-2)18(13-6-4-3-5-7-13)22-15-9-8-14-12-21-23-16(14)10-15/h3-10,17-19H,11-12H2,1-2H3
InChIKeyUOWRHKFGBPZHPR-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.87
Rot. Bonds7

About 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine

3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine (PubChem CID 23335297) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine
PubChem CID23335297
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine
SMILESCNCC(OC)C(Oc1ccc2c(c1)OOC2)c1ccccc1
InChIInChI=1S/C18H21NO4/c1-19-11-17(20-2)18(13-6-4-3-5-7-13)22-15-9-8-14-12-21-23-16(14)10-15/h3-10,17-19H,11-12H2,1-2H3
InChIKeyUOWRHKFGBPZHPR-UHFFFAOYSA-N
XLogP2.87
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine (CID 23335297) is 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine is CNCC(OC)C(Oc1ccc2c(c1)OOC2)c1ccccc1.
What is the InChIKey of 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine?
The InChIKey is UOWRHKFGBPZHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-11-17(20-2)18(13-6-4-3-5-7-13)22-15-9-8-14-12-21-23-16(14)10-15/h3-10,17-19H,11-12H2,1-2H3.
What are the key properties of 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine?
3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine has a molecular weight of 315.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-1,2-benzodioxol-6-yloxy)-2-methoxy-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 23335297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).