2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C14H24N2O2 — CID 7066092

IUPAC2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)CCC/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H24N2O2/c1-14(2)8-12(17)11(13(18)9-14)10-15-6-5-7-16(3)4/h10-11H,5-9H2,1-4H3/b15-10+
InChIKeyUVPIYAIEYHCCDI-XNTDXEJSSA-N
MW252.36 g/mol
LogP1.58
Rot. Bonds5

About 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7066092) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7066092
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)CCC/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H24N2O2/c1-14(2)8-12(17)11(13(18)9-14)10-15-6-5-7-16(3)4/h10-11H,5-9H2,1-4H3/b15-10+
InChIKeyUVPIYAIEYHCCDI-XNTDXEJSSA-N
XLogP1.58
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7066092) is 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CN(C)CCC/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UVPIYAIEYHCCDI-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2)8-12(17)11(13(18)9-14)10-15-6-5-7-16(3)4/h10-11H,5-9H2,1-4H3/b15-10+.
What are the key properties of 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 252.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7066092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).