2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one

C12H18N2O — CID 28957

IUPAC2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
SMILESCN(C)CCCNc1cccccc1=O
InChIInChI=1S/C12H18N2O/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15)
InChIKeyAESNJAUYRGTYAL-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.41
Rot. Bonds5

About 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one

2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 28957) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID28957
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
SMILESCN(C)CCCNc1cccccc1=O
InChIInChI=1S/C12H18N2O/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15)
InChIKeyAESNJAUYRGTYAL-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one (CID 28957) is 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one is CN(C)CCCNc1cccccc1=O.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is AESNJAUYRGTYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-14(2)10-6-9-13-11-7-4-3-5-8-12(11)15/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15).
What are the key properties of 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 206.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 28957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).