2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C16H25NO — CID 46235900

IUPAC2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCNc1cccc(C(C)C)cc1=O
InChIInChI=1S/C16H25NO/c1-4-5-6-7-11-17-15-10-8-9-14(13(2)3)12-16(15)18/h8-10,12-13H,4-7,11H2,1-3H3,(H,17,18)
InChIKeyPOLKCDIZKLQYBR-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.16
Rot. Bonds7

About 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 46235900) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID46235900
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCNc1cccc(C(C)C)cc1=O
InChIInChI=1S/C16H25NO/c1-4-5-6-7-11-17-15-10-8-9-14(13(2)3)12-16(15)18/h8-10,12-13H,4-7,11H2,1-3H3,(H,17,18)
InChIKeyPOLKCDIZKLQYBR-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 46235900) is 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCCCCCNc1cccc(C(C)C)cc1=O.
What is the InChIKey of 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is POLKCDIZKLQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-5-6-7-11-17-15-10-8-9-14(13(2)3)12-16(15)18/h8-10,12-13H,4-7,11H2,1-3H3,(H,17,18).
What are the key properties of 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 46235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).