3,4-bis(methylamino)butan-2-one

C6H14N2O — CID 20715654

IUPAC3,4-bis(methylamino)butan-2-one
SMILESCNCC(NC)C(C)=O
InChIInChI=1S/C6H14N2O/c1-5(9)6(8-3)4-7-2/h6-8H,4H2,1-3H3
InChIKeyPHILYALDEQJFMR-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.62
Rot. Bonds4

About 3,4-bis(methylamino)butan-2-one

3,4-bis(methylamino)butan-2-one (PubChem CID 20715654) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 3,4-bis(methylamino)butan-2-one.

Molecular Properties

Compound Name3,4-bis(methylamino)butan-2-one
PubChem CID20715654
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name3,4-bis(methylamino)butan-2-one
SMILESCNCC(NC)C(C)=O
InChIInChI=1S/C6H14N2O/c1-5(9)6(8-3)4-7-2/h6-8H,4H2,1-3H3
InChIKeyPHILYALDEQJFMR-UHFFFAOYSA-N
XLogP-0.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylamino)butan-2-one?
The IUPAC name of 3,4-bis(methylamino)butan-2-one (CID 20715654) is 3,4-bis(methylamino)butan-2-one.
What is the SMILES notation for 3,4-bis(methylamino)butan-2-one?
The canonical SMILES for 3,4-bis(methylamino)butan-2-one is CNCC(NC)C(C)=O.
What is the InChIKey of 3,4-bis(methylamino)butan-2-one?
The InChIKey is PHILYALDEQJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c1-5(9)6(8-3)4-7-2/h6-8H,4H2,1-3H3.
What are the key properties of 3,4-bis(methylamino)butan-2-one?
3,4-bis(methylamino)butan-2-one has a molecular weight of 130.19 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylamino)butan-2-one is sourced from PubChem (CID 20715654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).