3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

C13H24N2O — CID 59682735

IUPAC3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C)N(C1=CC(=O)CC(C)(C)C1)N(C)C
InChIInChI=1S/C13H24N2O/c1-10(2)15(14(5)6)11-7-12(16)9-13(3,4)8-11/h7,10H,8-9H2,1-6H3
InChIKeyKWIOQIHYBHHLSA-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.45
Rot. Bonds3

About 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 59682735) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID59682735
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C)N(C1=CC(=O)CC(C)(C)C1)N(C)C
InChIInChI=1S/C13H24N2O/c1-10(2)15(14(5)6)11-7-12(16)9-13(3,4)8-11/h7,10H,8-9H2,1-6H3
InChIKeyKWIOQIHYBHHLSA-UHFFFAOYSA-N
XLogP2.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (CID 59682735) is 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is CC(C)N(C1=CC(=O)CC(C)(C)C1)N(C)C.
What is the InChIKey of 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KWIOQIHYBHHLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10(2)15(14(5)6)11-7-12(16)9-13(3,4)8-11/h7,10H,8-9H2,1-6H3.
What are the key properties of 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 224.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino(propan-2-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 59682735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).