1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one

C12H24N2O — CID 165475727

IUPAC1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(N)C1CN(C(=O)C(C)C(C)(C)C)C1
InChIInChI=1S/C12H24N2O/c1-8(12(3,4)5)11(15)14-6-10(7-14)9(2)13/h8-10H,6-7,13H2,1-5H3
InChIKeyDCPOQAGYDPULMZ-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.47
Rot. Bonds2

About 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one

1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 165475727) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID165475727
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(N)C1CN(C(=O)C(C)C(C)(C)C)C1
InChIInChI=1S/C12H24N2O/c1-8(12(3,4)5)11(15)14-6-10(7-14)9(2)13/h8-10H,6-7,13H2,1-5H3
InChIKeyDCPOQAGYDPULMZ-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 165475727) is 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one is CC(N)C1CN(C(=O)C(C)C(C)(C)C)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is DCPOQAGYDPULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-8(12(3,4)5)11(15)14-6-10(7-14)9(2)13/h8-10H,6-7,13H2,1-5H3.
What are the key properties of 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one?
1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 165475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).