N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine

C15H23NO3 — CID 19127

IUPACN-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1COc2cccc(OCC)c2O1
InChIInChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3
InChIKeyWKRAEDUMAWVCOC-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.61
Rot. Bonds7

About N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine

N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine (PubChem CID 19127) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine
PubChem CID19127
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC NameN-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1COc2cccc(OCC)c2O1
InChIInChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3
InChIKeyWKRAEDUMAWVCOC-UHFFFAOYSA-N
XLogP2.61
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.61
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-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine (CID 19127) is N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine is CCCCNCC1COc2cccc(OCC)c2O1.
What is the InChIKey of N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine?
The InChIKey is WKRAEDUMAWVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3.
What are the key properties of N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine?
N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine has a molecular weight of 265.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 19127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).