3-(propan-2-ylamino)hexane-2,5-dione

C9H17NO2 — CID 178008293

IUPAC3-(propan-2-ylamino)hexane-2,5-dione
SMILESCC(=O)CC(NC(C)C)C(C)=O
InChIInChI=1S/C9H17NO2/c1-6(2)10-9(8(4)12)5-7(3)11/h6,9-10H,5H2,1-4H3
InChIKeyGTCIUBHIAYBBOI-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.92
Rot. Bonds5

About 3-(propan-2-ylamino)hexane-2,5-dione

3-(propan-2-ylamino)hexane-2,5-dione (PubChem CID 178008293) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(propan-2-ylamino)hexane-2,5-dione.

Molecular Properties

Compound Name3-(propan-2-ylamino)hexane-2,5-dione
PubChem CID178008293
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(propan-2-ylamino)hexane-2,5-dione
SMILESCC(=O)CC(NC(C)C)C(C)=O
InChIInChI=1S/C9H17NO2/c1-6(2)10-9(8(4)12)5-7(3)11/h6,9-10H,5H2,1-4H3
InChIKeyGTCIUBHIAYBBOI-UHFFFAOYSA-N
XLogP0.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxopropylamino)hexane-2,5-dione
CID 139449466
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
2-(propan-2-ylamino)butanediamide
CID 66427979
3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
CID 175849893
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413
1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
CID 59559122
(2S)-2-methyl-4-oxopentanoate
CID 51382637
4,4-dimethyl-2-(propan-2-ylamino)pentanamide
CID 62950415
(2R)-2-methyl-4-oxopentanehydrazide
CID 166884818
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)hexane-2,5-dione?
The IUPAC name of 3-(propan-2-ylamino)hexane-2,5-dione (CID 178008293) is 3-(propan-2-ylamino)hexane-2,5-dione.
What is the SMILES notation for 3-(propan-2-ylamino)hexane-2,5-dione?
The canonical SMILES for 3-(propan-2-ylamino)hexane-2,5-dione is CC(=O)CC(NC(C)C)C(C)=O.
What is the InChIKey of 3-(propan-2-ylamino)hexane-2,5-dione?
The InChIKey is GTCIUBHIAYBBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)10-9(8(4)12)5-7(3)11/h6,9-10H,5H2,1-4H3.
What are the key properties of 3-(propan-2-ylamino)hexane-2,5-dione?
3-(propan-2-ylamino)hexane-2,5-dione has a molecular weight of 171.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)hexane-2,5-dione is sourced from PubChem (CID 178008293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).