4-(butylamino)naphthalene-1,2-dione

C14H15NO2 — CID 3095210

IUPAC4-(butylamino)naphthalene-1,2-dione
SMILESCCCCNC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-2-3-8-15-12-9-13(16)14(17)11-7-5-4-6-10(11)12/h4-7,9,15H,2-3,8H2,1H3
InChIKeyPXWKRUWSKHYBTG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.18
Rot. Bonds4

About 4-(butylamino)naphthalene-1,2-dione

4-(butylamino)naphthalene-1,2-dione (PubChem CID 3095210) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(butylamino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(butylamino)naphthalene-1,2-dione
PubChem CID3095210
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-(butylamino)naphthalene-1,2-dione
SMILESCCCCNC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-2-3-8-15-12-9-13(16)14(17)11-7-5-4-6-10(11)12/h4-7,9,15H,2-3,8H2,1H3
InChIKeyPXWKRUWSKHYBTG-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.18
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': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(butylamino)naphthalene-1,2-dione 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-(butylamino)naphthalene-1,2-dione?
The IUPAC name of 4-(butylamino)naphthalene-1,2-dione (CID 3095210) is 4-(butylamino)naphthalene-1,2-dione.
What is the SMILES notation for 4-(butylamino)naphthalene-1,2-dione?
The canonical SMILES for 4-(butylamino)naphthalene-1,2-dione is CCCCNC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of 4-(butylamino)naphthalene-1,2-dione?
The InChIKey is PXWKRUWSKHYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-3-8-15-12-9-13(16)14(17)11-7-5-4-6-10(11)12/h4-7,9,15H,2-3,8H2,1H3.
What are the key properties of 4-(butylamino)naphthalene-1,2-dione?
4-(butylamino)naphthalene-1,2-dione has a molecular weight of 229.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)naphthalene-1,2-dione is sourced from PubChem (CID 3095210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).