1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride

C11H16ClNO2 — CID 3039210

IUPAC1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H
InChIKeyLFRHMTZYADABJZ-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.12
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride

1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride (PubChem CID 3039210) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride
PubChem CID3039210
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride
SMILESCCC(N)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H
InChIKeyLFRHMTZYADABJZ-UHFFFAOYSA-N
XLogP2.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride (CID 3039210) is 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride is CCC(N)Cc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride?
The InChIKey is LFRHMTZYADABJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride?
1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)butan-2-amine;hydrochloride is sourced from PubChem (CID 3039210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).