2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione

C18H15NO2 — CID 11185003

IUPAC2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione
SMILESCc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3
InChIKeyJDFQGKLNEOIQIG-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.05
Rot. Bonds3

About 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione

2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione (PubChem CID 11185003) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione
PubChem CID11185003
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione
SMILESCc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3
InChIKeyJDFQGKLNEOIQIG-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione (CID 11185003) is 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione is Cc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione?
The InChIKey is JDFQGKLNEOIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione?
2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione has a molecular weight of 277.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 11185003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).