1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine

C13H15NO2 — CID 65352505

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
SMILESC#CCCC(N)C1COc2ccccc2O1
InChIInChI=1S/C13H15NO2/c1-2-3-6-10(14)13-9-15-11-7-4-5-8-12(11)16-13/h1,4-5,7-8,10,13H,3,6,9,14H2
InChIKeyCIKPGSFFWPMOGL-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.57
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine (PubChem CID 65352505) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
PubChem CID65352505
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
SMILESC#CCCC(N)C1COc2ccccc2O1
InChIInChI=1S/C13H15NO2/c1-2-3-6-10(14)13-9-15-11-7-4-5-8-12(11)16-13/h1,4-5,7-8,10,13H,3,6,9,14H2
InChIKeyCIKPGSFFWPMOGL-UHFFFAOYSA-N
XLogP1.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpent-4-en-1-amine
CID 114474946
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(oxan-4-yl)ethanamine
CID 65352240
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(furan-2-yl)ethanamine
CID 83174856
2-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 114932131
(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-4-ylethanamine
CID 124513819
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103010593
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
CID 124513814
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 65352448
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823829

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine (CID 65352505) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine is C#CCCC(N)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine?
The InChIKey is CIKPGSFFWPMOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-6-10(14)13-9-15-11-7-4-5-8-12(11)16-13/h1,4-5,7-8,10,13H,3,6,9,14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine has a molecular weight of 217.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine is sourced from PubChem (CID 65352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).