3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one

C13H26N2O2 — CID 11096801

IUPAC3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCCNC(C)(C)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-10(16)12(3,4)14-8-7-9-15-13(5,6)11(2)17/h14-15H,7-9H2,1-6H3
InChIKeyBGUVXRCSVBRHJN-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.29
Rot. Bonds8

About 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one

3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one (PubChem CID 11096801) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one
PubChem CID11096801
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCCNC(C)(C)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-10(16)12(3,4)14-8-7-9-15-13(5,6)11(2)17/h14-15H,7-9H2,1-6H3
InChIKeyBGUVXRCSVBRHJN-UHFFFAOYSA-N
XLogP1.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one?
The IUPAC name of 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one (CID 11096801) is 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one.
What is the SMILES notation for 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one?
The canonical SMILES for 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one is CC(=O)C(C)(C)NCCCNC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one?
The InChIKey is BGUVXRCSVBRHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(16)12(3,4)14-8-7-9-15-13(5,6)11(2)17/h14-15H,7-9H2,1-6H3.
What are the key properties of 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one?
3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one has a molecular weight of 242.36 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one is sourced from PubChem (CID 11096801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).