4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

C13H19NO2 — CID 129106832

IUPAC4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCCCCCNCCC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C13H19NO2/c1-2-3-4-8-14-9-7-11-5-6-12(15)13(16)10-11/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVQKIWZOTNQOXII-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.79
Rot. Bonds7

About 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 129106832) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID129106832
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCCCCCNCCC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C13H19NO2/c1-2-3-4-8-14-9-7-11-5-6-12(15)13(16)10-11/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVQKIWZOTNQOXII-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (CID 129106832) is 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione is CCCCCNCCC1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is VQKIWZOTNQOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-8-14-9-7-11-5-6-12(15)13(16)10-11/h5-6,10,14H,2-4,7-9H2,1H3.
What are the key properties of 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 221.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pentylamino)ethyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 129106832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).