4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one

C12H19NO — CID 70137222

IUPAC4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one
SMILESCCCCCNC1=CC(=O)C=CC1C
InChIInChI=1S/C12H19NO/c1-3-4-5-8-13-12-9-11(14)7-6-10(12)2/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyMCUOQLJZCGEZRI-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.43
Rot. Bonds5

About 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one

4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one (PubChem CID 70137222) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one
PubChem CID70137222
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one
SMILESCCCCCNC1=CC(=O)C=CC1C
InChIInChI=1S/C12H19NO/c1-3-4-5-8-13-12-9-11(14)7-6-10(12)2/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyMCUOQLJZCGEZRI-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-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 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one (CID 70137222) is 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one is CCCCCNC1=CC(=O)C=CC1C.
What is the InChIKey of 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one?
The InChIKey is MCUOQLJZCGEZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-5-8-13-12-9-11(14)7-6-10(12)2/h6-7,9-10,13H,3-5,8H2,1-2H3.
What are the key properties of 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one?
4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pentylamino)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).