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

• ChemBase ID: 128098
• Molecular Formular: C20H23N
• Molecular Mass: 277.40332
• Monoisotopic Mass: 277.18304974
• SMILES: c1ccc2c(/C(=C/CCNC)/c3c(cccc3)C2(C)C)c1
• Canonical SMILES: CNCC/C=C/1\c2ccccc2C(c2c1cccc2)(C)C
• InChI: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
• InChIKey: AUZMDLDJTGPIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl](methyl)amine
• IUPAC Traditional name: litracen
• Synonyms: Litracen

Database IDs

• CAS Number: 5118-30-9
• PubChem SID: 162222412
• PubChem CID: 82730
• Chemspider ID: 74659
• Unique Ingredient Identifier: 2B3D399IVR
• Wikipedia Title: Litracen

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3349785
• LogD (pH = 7.4): 1.7211366
• Log P: 4.5689845
• Molar Refractivity: 111.1296 cm^3
• Polarizability: 35.33213 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled