2-methyl-7-(propan-2-ylamino)octane-3,6-dione

C12H23NO2 — CID 22887942

IUPAC2-methyl-7-(propan-2-ylamino)octane-3,6-dione
SMILESCC(C)NC(C)C(=O)CCC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(14)6-7-12(15)10(5)13-9(3)4/h8-10,13H,6-7H2,1-5H3
InChIKeyRJORRRCCZHQZAC-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.95
Rot. Bonds7

About 2-methyl-7-(propan-2-ylamino)octane-3,6-dione

2-methyl-7-(propan-2-ylamino)octane-3,6-dione (PubChem CID 22887942) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methyl-7-(propan-2-ylamino)octane-3,6-dione.

Molecular Properties

Compound Name2-methyl-7-(propan-2-ylamino)octane-3,6-dione
PubChem CID22887942
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methyl-7-(propan-2-ylamino)octane-3,6-dione
SMILESCC(C)NC(C)C(=O)CCC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(14)6-7-12(15)10(5)13-9(3)4/h8-10,13H,6-7H2,1-5H3
InChIKeyRJORRRCCZHQZAC-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213517
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213605
(4S)-4-(ethylamino)-6-methylheptane-2,3-dione
CID 18637711
(4S)-6-methyl-4-(methylamino)heptane-2,3-dione
CID 18637717
2,6-Dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
5,6-Dimethyl-7-(methylamino)octane-2,3-dione
CID 20644971
1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone
CID 20678660
8-(Dimethylamino)-2-methyl-4-(propan-2-ylamino)octan-3-one
CID 20700963
2-Methyl-8-(propan-2-ylamino)octan-3-one
CID 20736426
4-(Tert-butylamino)-2,2,6-trimethyloctan-3-one
CID 20750290
4-(Tert-butylamino)-2,2-dimethyloctan-3-one
CID 20750297
2,7-Dimethyl-4-(methylamino)octane-3,6-dione
CID 20871724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(propan-2-ylamino)octane-3,6-dione?
The IUPAC name of 2-methyl-7-(propan-2-ylamino)octane-3,6-dione (CID 22887942) is 2-methyl-7-(propan-2-ylamino)octane-3,6-dione.
What is the SMILES notation for 2-methyl-7-(propan-2-ylamino)octane-3,6-dione?
The canonical SMILES for 2-methyl-7-(propan-2-ylamino)octane-3,6-dione is CC(C)NC(C)C(=O)CCC(=O)C(C)C.
What is the InChIKey of 2-methyl-7-(propan-2-ylamino)octane-3,6-dione?
The InChIKey is RJORRRCCZHQZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)11(14)6-7-12(15)10(5)13-9(3)4/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 2-methyl-7-(propan-2-ylamino)octane-3,6-dione?
2-methyl-7-(propan-2-ylamino)octane-3,6-dione has a molecular weight of 213.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(propan-2-ylamino)octane-3,6-dione is sourced from PubChem (CID 22887942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).