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

C6H13NO2 — CID 59279741

IUPAC3-(hydroxymethyl)-4-(methylamino)butan-2-one
SMILESCNCC(CO)C(C)=O
InChIInChI=1S/C6H13NO2/c1-5(9)6(4-8)3-7-2/h6-8H,3-4H2,1-2H3
InChIKeyIQXFXOGLGKBCGF-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.60
Rot. Bonds4

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

3-(hydroxymethyl)-4-(methylamino)butan-2-one (PubChem CID 59279741) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(methylamino)butan-2-one
PubChem CID59279741
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-(hydroxymethyl)-4-(methylamino)butan-2-one
SMILESCNCC(CO)C(C)=O
InChIInChI=1S/C6H13NO2/c1-5(9)6(4-8)3-7-2/h6-8H,3-4H2,1-2H3
InChIKeyIQXFXOGLGKBCGF-UHFFFAOYSA-N
XLogP-0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(methylamino)butan-2-one?
The IUPAC name of 3-(hydroxymethyl)-4-(methylamino)butan-2-one (CID 59279741) is 3-(hydroxymethyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 3-(hydroxymethyl)-4-(methylamino)butan-2-one is CNCC(CO)C(C)=O.
What is the InChIKey of 3-(hydroxymethyl)-4-(methylamino)butan-2-one?
The InChIKey is IQXFXOGLGKBCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-5(9)6(4-8)3-7-2/h6-8H,3-4H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-(methylamino)butan-2-one?
3-(hydroxymethyl)-4-(methylamino)butan-2-one has a molecular weight of 131.18 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 59279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).