2-[benzyl(methyl)amino]naphthalene-1,4-dione

C18H15NO2 — CID 71718847

IUPAC2-[benzyl(methyl)amino]naphthalene-1,4-dione
SMILESCN(Cc1ccccc1)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO2/c1-19(12-13-7-3-2-4-8-13)16-11-17(20)14-9-5-6-10-15(14)18(16)21/h2-11H,12H2,1H3
InChIKeySAVTXZRHUQYOLN-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.08
Rot. Bonds3

About 2-[benzyl(methyl)amino]naphthalene-1,4-dione

2-[benzyl(methyl)amino]naphthalene-1,4-dione (PubChem CID 71718847) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]naphthalene-1,4-dione
PubChem CID71718847
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-[benzyl(methyl)amino]naphthalene-1,4-dione
SMILESCN(Cc1ccccc1)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO2/c1-19(12-13-7-3-2-4-8-13)16-11-17(20)14-9-5-6-10-15(14)18(16)21/h2-11H,12H2,1H3
InChIKeySAVTXZRHUQYOLN-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]naphthalene-1,4-dione?
The IUPAC name of 2-[benzyl(methyl)amino]naphthalene-1,4-dione (CID 71718847) is 2-[benzyl(methyl)amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[benzyl(methyl)amino]naphthalene-1,4-dione?
The canonical SMILES for 2-[benzyl(methyl)amino]naphthalene-1,4-dione is CN(Cc1ccccc1)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[benzyl(methyl)amino]naphthalene-1,4-dione?
The InChIKey is SAVTXZRHUQYOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-19(12-13-7-3-2-4-8-13)16-11-17(20)14-9-5-6-10-15(14)18(16)21/h2-11H,12H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]naphthalene-1,4-dione?
2-[benzyl(methyl)amino]naphthalene-1,4-dione has a molecular weight of 277.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]naphthalene-1,4-dione is sourced from PubChem (CID 71718847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).