[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine

• ChemBase ID: 128248
• Molecular Formular: C21H25N
• Molecular Mass: 291.4299
• Monoisotopic Mass: 291.19869981
• SMILES: c1ccc2c(/C(=C/CCN(C)C)/c3c(cccc3)C2(C)C)c1
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2C(c2c1cccc2)(C)C)C
• InChI: InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
• InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine
• IUPAC Traditional name: melitracen
• Synonyms: Melitracen

Database IDs

• CAS Number: 5118-29-6
• PubChem SID: 162222557
• PubChem CID: 25382
• ATC CODE: N06AA14
• CHEMBL: 110094
• Chemspider ID: 23697
• KEGG ID: D08171
• Unique Ingredient Identifier: Q7T0Y1109Z
• Wikipedia Title: Melitracen

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.520299
• LogD (pH = 7.4): 2.6197355
• Log P: 4.9520326
• Molar Refractivity: 116.4243 cm^3
• Polarizability: 37.178997 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, IM
• Legal Status: Rx-only