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

C20H19NO2 — CID 10566503

IUPAC2-(4-butylanilino)naphthalene-1,4-dione
SMILESCCCCc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)21-18-13-19(22)16-7-4-5-8-17(16)20(18)23/h4-5,7-13,21H,2-3,6H2,1H3
InChIKeyRLQZDJUTVONQHG-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.40
Rot. Bonds5

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

2-(4-butylanilino)naphthalene-1,4-dione (PubChem CID 10566503) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(4-butylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-butylanilino)naphthalene-1,4-dione
PubChem CID10566503
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-(4-butylanilino)naphthalene-1,4-dione
SMILESCCCCc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)21-18-13-19(22)16-7-4-5-8-17(16)20(18)23/h4-5,7-13,21H,2-3,6H2,1H3
InChIKeyRLQZDJUTVONQHG-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-(4-butylanilino)naphthalene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methylsulfanylanilino)naphthalene-1,4-dione
CID 138969808
2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
2-(oct-3-ynylamino)naphthalene-1,4-dione
CID 146335419
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
CID 162676522
2-hexylnaphthalene-1,4-dione
CID 14200725
N-(4-butylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
CID 25048049

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(4-butylanilino)naphthalene-1,4-dione (CID 10566503) is 2-(4-butylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-butylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-butylanilino)naphthalene-1,4-dione is CCCCc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-butylanilino)naphthalene-1,4-dione?
The InChIKey is RLQZDJUTVONQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-6-14-9-11-15(12-10-14)21-18-13-19(22)16-7-4-5-8-17(16)20(18)23/h4-5,7-13,21H,2-3,6H2,1H3.
What are the key properties of 2-(4-butylanilino)naphthalene-1,4-dione?
2-(4-butylanilino)naphthalene-1,4-dione has a molecular weight of 305.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 10566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).