4-amino-3-(methylamino)butan-2-one

C5H12N2O — CID 20668324

IUPAC4-amino-3-(methylamino)butan-2-one
SMILESCNC(CN)C(C)=O
InChIInChI=1S/C5H12N2O/c1-4(8)5(3-6)7-2/h5,7H,3,6H2,1-2H3
InChIKeyDEECEFFMSXWIJI-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.88
Rot. Bonds3

About 4-amino-3-(methylamino)butan-2-one

4-amino-3-(methylamino)butan-2-one (PubChem CID 20668324) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-amino-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-amino-3-(methylamino)butan-2-one
PubChem CID20668324
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name4-amino-3-(methylamino)butan-2-one
SMILESCNC(CN)C(C)=O
InChIInChI=1S/C5H12N2O/c1-4(8)5(3-6)7-2/h5,7H,3,6H2,1-2H3
InChIKeyDEECEFFMSXWIJI-UHFFFAOYSA-N
XLogP-0.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(methylamino)butan-2-one?
The IUPAC name of 4-amino-3-(methylamino)butan-2-one (CID 20668324) is 4-amino-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-amino-3-(methylamino)butan-2-one?
The canonical SMILES for 4-amino-3-(methylamino)butan-2-one is CNC(CN)C(C)=O.
What is the InChIKey of 4-amino-3-(methylamino)butan-2-one?
The InChIKey is DEECEFFMSXWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(8)5(3-6)7-2/h5,7H,3,6H2,1-2H3.
What are the key properties of 4-amino-3-(methylamino)butan-2-one?
4-amino-3-(methylamino)butan-2-one has a molecular weight of 116.16 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(methylamino)butan-2-one is sourced from PubChem (CID 20668324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).