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

C5H12N2O — CID 90769202

IUPAC3-amino-3-(methylamino)butan-2-one
SMILESCNC(C)(N)C(C)=O
InChIInChI=1S/C5H12N2O/c1-4(8)5(2,6)7-3/h7H,6H2,1-3H3
InChIKeyXFDUJJDFGPVYPI-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.53
Rot. Bonds2

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

3-amino-3-(methylamino)butan-2-one (PubChem CID 90769202) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-amino-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name3-amino-3-(methylamino)butan-2-one
PubChem CID90769202
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name3-amino-3-(methylamino)butan-2-one
SMILESCNC(C)(N)C(C)=O
InChIInChI=1S/C5H12N2O/c1-4(8)5(2,6)7-3/h7H,6H2,1-3H3
InChIKeyXFDUJJDFGPVYPI-UHFFFAOYSA-N
XLogP-0.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-methylbutan-2-one
CID 4913006
3-hydroxy-3-(methylamino)butan-2-one
CID 59918462
4-amino-3,3,4-trimethylpentan-2-one;hydrochloride
CID 162335722
methylhydrazine;propan-2-one
CID 87351766
acetamide;bis(N-methylmethanamine)
CID 172694142
(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one
CID 129214100
CID 58312499
CID 58312499
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
(5R)-3,3,5-trimethyl-5-(methylamino)heptan-2-one
CID 118120014
1,1-diaminoethyl acetate
CID 87732493
2-amino-2-methylpropanehydrazide
CID 63991611
2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
CID 130478990

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(methylamino)butan-2-one?
The IUPAC name of 3-amino-3-(methylamino)butan-2-one (CID 90769202) is 3-amino-3-(methylamino)butan-2-one.
What is the SMILES notation for 3-amino-3-(methylamino)butan-2-one?
The canonical SMILES for 3-amino-3-(methylamino)butan-2-one is CNC(C)(N)C(C)=O.
What is the InChIKey of 3-amino-3-(methylamino)butan-2-one?
The InChIKey is XFDUJJDFGPVYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(8)5(2,6)7-3/h7H,6H2,1-3H3.
What are the key properties of 3-amino-3-(methylamino)butan-2-one?
3-amino-3-(methylamino)butan-2-one has a molecular weight of 116.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(methylamino)butan-2-one is sourced from PubChem (CID 90769202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).