2-(3-methylbutylamino)naphthalene-1,4-dione

C15H17NO2 — CID 141401321

IUPAC2-(3-methylbutylamino)naphthalene-1,4-dione
SMILESCC(C)CCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO2/c1-10(2)7-8-16-13-9-14(17)11-5-3-4-6-12(11)15(13)18/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyJLOBMWCZCWALTQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.59
Rot. Bonds4

About 2-(3-methylbutylamino)naphthalene-1,4-dione

2-(3-methylbutylamino)naphthalene-1,4-dione (PubChem CID 141401321) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(3-methylbutylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylbutylamino)naphthalene-1,4-dione
PubChem CID141401321
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(3-methylbutylamino)naphthalene-1,4-dione
SMILESCC(C)CCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO2/c1-10(2)7-8-16-13-9-14(17)11-5-3-4-6-12(11)15(13)18/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyJLOBMWCZCWALTQ-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutylamino)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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methylbutylamino)naphthalene-1,4-dione (CID 141401321) is 2-(3-methylbutylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylbutylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylbutylamino)naphthalene-1,4-dione is CC(C)CCNC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methylbutylamino)naphthalene-1,4-dione?
The InChIKey is JLOBMWCZCWALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)7-8-16-13-9-14(17)11-5-3-4-6-12(11)15(13)18/h3-6,9-10,16H,7-8H2,1-2H3.
What are the key properties of 2-(3-methylbutylamino)naphthalene-1,4-dione?
2-(3-methylbutylamino)naphthalene-1,4-dione has a molecular weight of 243.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)naphthalene-1,4-dione is sourced from PubChem (CID 141401321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).