1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride

C14H20ClNO3 — CID 2868406

IUPAC1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13;/h5-6,9H,3-4,7-8,10H2,1-2H3;1H
InChIKeyIAADMZGSCYTXBP-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.75
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride (PubChem CID 2868406) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride
PubChem CID2868406
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13;/h5-6,9H,3-4,7-8,10H2,1-2H3;1H
InChIKeyIAADMZGSCYTXBP-UHFFFAOYSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride (CID 2868406) is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride is CCN(CC)CCC(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride?
The InChIKey is IAADMZGSCYTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13;/h5-6,9H,3-4,7-8,10H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 2868406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).