N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine

C13H19NO3 — CID 16828

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3
InChIKeyGRPLGTPSEOTLHW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.45
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 16828) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine
PubChem CID16828
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3
InChIKeyGRPLGTPSEOTLHW-UHFFFAOYSA-N
XLogP1.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.45
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 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine (CID 16828) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine is COCCCNCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine?
The InChIKey is GRPLGTPSEOTLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-15-8-4-7-14-9-11-10-16-12-5-2-3-6-13(12)17-11/h2-3,5-6,11,14H,4,7-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 237.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 16828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).