5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one

C13H26N2O — CID 87218314

IUPAC5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one
SMILESC/C(CC(=O)C(C)(C)C)=N\C(C)CN(C)C
InChIInChI=1S/C13H26N2O/c1-10(8-12(16)13(3,4)5)14-11(2)9-15(6)7/h11H,8-9H2,1-7H3/b14-10+
InChIKeyYOJNBMCBPIDCGZ-GXDHUFHOSA-N
MW226.36 g/mol
LogP2.40
Rot. Bonds5

About 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one

5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one (PubChem CID 87218314) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one
PubChem CID87218314
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one
SMILESC/C(CC(=O)C(C)(C)C)=N\C(C)CN(C)C
InChIInChI=1S/C13H26N2O/c1-10(8-12(16)13(3,4)5)14-11(2)9-15(6)7/h11H,8-9H2,1-7H3/b14-10+
InChIKeyYOJNBMCBPIDCGZ-GXDHUFHOSA-N
XLogP2.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one?
The IUPAC name of 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one (CID 87218314) is 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one.
What is the SMILES notation for 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one?
The canonical SMILES for 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one is C/C(CC(=O)C(C)(C)C)=N\C(C)CN(C)C.
What is the InChIKey of 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one?
The InChIKey is YOJNBMCBPIDCGZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(8-12(16)13(3,4)5)14-11(2)9-15(6)7/h11H,8-9H2,1-7H3/b14-10+.
What are the key properties of 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one?
5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one has a molecular weight of 226.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one is sourced from PubChem (CID 87218314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).