3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one

C12H13NO3 — CID 64905844

IUPAC3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
SMILESNCC1(c2ccc3c(c2)OCO3)CC(=O)C1
InChIInChI=1S/C12H13NO3/c13-6-12(4-9(14)5-12)8-1-2-10-11(3-8)16-7-15-10/h1-3H,4-7,13H2
InChIKeyRDEHOKWTDUNJOY-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.97
Rot. Bonds2

About 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one

3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one (PubChem CID 64905844) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
PubChem CID64905844
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
SMILESNCC1(c2ccc3c(c2)OCO3)CC(=O)C1
InChIInChI=1S/C12H13NO3/c13-6-12(4-9(14)5-12)8-1-2-10-11(3-8)16-7-15-10/h1-3H,4-7,13H2
InChIKeyRDEHOKWTDUNJOY-UHFFFAOYSA-N
XLogP0.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one?
The IUPAC name of 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one (CID 64905844) is 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one?
The canonical SMILES for 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one is NCC1(c2ccc3c(c2)OCO3)CC(=O)C1.
What is the InChIKey of 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one?
The InChIKey is RDEHOKWTDUNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-6-12(4-9(14)5-12)8-1-2-10-11(3-8)16-7-15-10/h1-3H,4-7,13H2.
What are the key properties of 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one?
3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one has a molecular weight of 219.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one is sourced from PubChem (CID 64905844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).