1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one

C8H16N2O2 — CID 54174409

IUPAC1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one
SMILESCC(O)CC(=O)N1CC(CN)C1
InChIInChI=1S/C8H16N2O2/c1-6(11)2-8(12)10-4-7(3-9)5-10/h6-7,11H,2-5,9H2,1H3
InChIKeyOXGBMNSIZLVECH-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.83
Rot. Bonds3

About 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one

1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one (PubChem CID 54174409) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one
PubChem CID54174409
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one
SMILESCC(O)CC(=O)N1CC(CN)C1
InChIInChI=1S/C8H16N2O2/c1-6(11)2-8(12)10-4-7(3-9)5-10/h6-7,11H,2-5,9H2,1H3
InChIKeyOXGBMNSIZLVECH-UHFFFAOYSA-N
XLogP-0.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one (CID 54174409) is 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one is CC(O)CC(=O)N1CC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one?
The InChIKey is OXGBMNSIZLVECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(11)2-8(12)10-4-7(3-9)5-10/h6-7,11H,2-5,9H2,1H3.
What are the key properties of 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one?
1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 172.23 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)azetidin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 54174409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).