3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one

C13H26N2O2 — CID 15788143

IUPAC3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one
SMILESCC(=O)C(C)NCC(C)(C)CNC(C)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h9-10,14-15H,7-8H2,1-6H3
InChIKeyJKVVXCJYWCLUMO-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.15
Rot. Bonds8

About 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one

3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one (PubChem CID 15788143) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one.

Molecular Properties

Compound Name3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one
PubChem CID15788143
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one
SMILESCC(=O)C(C)NCC(C)(C)CNC(C)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h9-10,14-15H,7-8H2,1-6H3
InChIKeyJKVVXCJYWCLUMO-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one?
The IUPAC name of 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one (CID 15788143) is 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one.
What is the SMILES notation for 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one?
The canonical SMILES for 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one is CC(=O)C(C)NCC(C)(C)CNC(C)C(C)=O.
What is the InChIKey of 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one?
The InChIKey is JKVVXCJYWCLUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h9-10,14-15H,7-8H2,1-6H3.
What are the key properties of 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one?
3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one has a molecular weight of 242.36 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one is sourced from PubChem (CID 15788143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).