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

C7H15NO — CID 541550

IUPAC3,3-dimethyl-4-(methylamino)butan-2-one
SMILESCNCC(C)(C)C(C)=O
InChIInChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3
InChIKeyQPKSAEVZZQMSER-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.82
Rot. Bonds3

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

3,3-dimethyl-4-(methylamino)butan-2-one (PubChem CID 541550) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3,3-dimethyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(methylamino)butan-2-one
PubChem CID541550
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3,3-dimethyl-4-(methylamino)butan-2-one
SMILESCNCC(C)(C)C(C)=O
InChIInChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3
InChIKeyQPKSAEVZZQMSER-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(methylamino)butan-2-one?
The IUPAC name of 3,3-dimethyl-4-(methylamino)butan-2-one (CID 541550) is 3,3-dimethyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(methylamino)butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-(methylamino)butan-2-one is CNCC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethyl-4-(methylamino)butan-2-one?
The InChIKey is QPKSAEVZZQMSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-(methylamino)butan-2-one?
3,3-dimethyl-4-(methylamino)butan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).