3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine

C17H19NO3 — CID 56709808

IUPAC3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-18-9-4-10-19-15-6-3-2-5-14(15)13-7-8-16-17(11-13)21-12-20-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3
InChIKeyZDYSBNXSELHACA-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine

3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine (PubChem CID 56709808) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine
PubChem CID56709808
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-18-9-4-10-19-15-6-3-2-5-14(15)13-7-8-16-17(11-13)21-12-20-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3
InChIKeyZDYSBNXSELHACA-UHFFFAOYSA-N
XLogP3.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine (CID 56709808) is 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine?
The InChIKey is ZDYSBNXSELHACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-9-4-10-19-15-6-3-2-5-14(15)13-7-8-16-17(11-13)21-12-20-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine?
3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine has a molecular weight of 285.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 56709808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).