3-methyl-1-(methylamino)butan-2-one;toluene

C13H21NO — CID 142538750

IUPAC3-methyl-1-(methylamino)butan-2-one;toluene
SMILESCNCC(=O)C(C)C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H13NO/c1-7-5-3-2-4-6-7;1-5(2)6(8)4-7-3/h2-6H,1H3;5,7H,4H2,1-3H3
InChIKeyFMNUWTJAYSONPM-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.43
Rot. Bonds3

About 3-methyl-1-(methylamino)butan-2-one;toluene

3-methyl-1-(methylamino)butan-2-one;toluene (PubChem CID 142538750) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)butan-2-one;toluene.

Molecular Properties

Compound Name3-methyl-1-(methylamino)butan-2-one;toluene
PubChem CID142538750
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-methyl-1-(methylamino)butan-2-one;toluene
SMILESCNCC(=O)C(C)C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H13NO/c1-7-5-3-2-4-6-7;1-5(2)6(8)4-7-3/h2-6H,1H3;5,7H,4H2,1-3H3
InChIKeyFMNUWTJAYSONPM-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylamino)butan-2-one;toluene?
The IUPAC name of 3-methyl-1-(methylamino)butan-2-one;toluene (CID 142538750) is 3-methyl-1-(methylamino)butan-2-one;toluene.
What is the SMILES notation for 3-methyl-1-(methylamino)butan-2-one;toluene?
The canonical SMILES for 3-methyl-1-(methylamino)butan-2-one;toluene is CNCC(=O)C(C)C.Cc1ccccc1.
What is the InChIKey of 3-methyl-1-(methylamino)butan-2-one;toluene?
The InChIKey is FMNUWTJAYSONPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H13NO/c1-7-5-3-2-4-6-7;1-5(2)6(8)4-7-3/h2-6H,1H3;5,7H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(methylamino)butan-2-one;toluene?
3-methyl-1-(methylamino)butan-2-one;toluene has a molecular weight of 207.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)butan-2-one;toluene is sourced from PubChem (CID 142538750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).