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

C13H20ClNO2 — CID 3057997

IUPAC1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride
SMILESCCCNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12;/h4-5,8,10,14H,3,6-7,9H2,1-2H3;1H
InChIKeyWAXHXZWOUQTVQZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.77
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride (PubChem CID 3057997) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride
PubChem CID3057997
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride
SMILESCCCNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12;/h4-5,8,10,14H,3,6-7,9H2,1-2H3;1H
InChIKeyWAXHXZWOUQTVQZ-UHFFFAOYSA-N
XLogP2.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.77
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)-N-propylpropan-2-amine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride (CID 3057997) is 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride is CCCNC(C)Cc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride?
The InChIKey is WAXHXZWOUQTVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12;/h4-5,8,10,14H,3,6-7,9H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.77, 5 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)-N-propylpropan-2-amine;hydrochloride is sourced from PubChem (CID 3057997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).