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

C15H19NO2 — CID 65352058

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)C1COc2ccccc2O1
InChIInChI=1S/C15H19NO2/c1-3-7-12(16-10-4-2)15-11-17-13-8-5-6-9-14(13)18-15/h1,5-6,8-9,12,15-16H,4,7,10-11H2,2H3
InChIKeyLGOBPHADBCMPIF-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.22
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine (PubChem CID 65352058) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
PubChem CID65352058
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)C1COc2ccccc2O1
InChIInChI=1S/C15H19NO2/c1-3-7-12(16-10-4-2)15-11-17-13-8-5-6-9-14(13)18-15/h1,5-6,8-9,12,15-16H,4,7,10-11H2,2H3
InChIKeyLGOBPHADBCMPIF-UHFFFAOYSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.22
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

N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 115979218
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
CID 106601729
N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65351567
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
CID 65352505
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-propoxyethyl]hydrazine
CID 105230151
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 65351512
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
1-cyclopentyl-N-propylbut-3-yn-1-amine
CID 62235333

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine (CID 65352058) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine?
The InChIKey is LGOBPHADBCMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-7-12(16-10-4-2)15-11-17-13-8-5-6-9-14(13)18-15/h1,5-6,8-9,12,15-16H,4,7,10-11H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine has a molecular weight of 245.32 g/mol, XLogP of 2.22, 5 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)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 65352058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).