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

C13H19NO2 — CID 559375

IUPAC1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/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
InChIKeyLBXMQBTXOLBCCA-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine (PubChem CID 559375) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine
PubChem CID559375
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/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
InChIKeyLBXMQBTXOLBCCA-UHFFFAOYSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
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?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine (CID 559375) is 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine is CCCNC(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine?
The InChIKey is LBXMQBTXOLBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/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.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine?
1-(1,3-benzodioxol-5-yl)-N-propylpropan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 559375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).