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5118-30-9 molecular structure
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[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 and InChIs

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

Cite this record

CBID:128098 http://www.chembase.cn/molecule-128098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl](methyl)amine
IUPAC Traditional name
litracen
Synonyms
Litracen
CAS Number
5118-30-9
PubChem SID
162222412
PubChem CID
82730
Chemspider ID
74659
Unique Ingredient Identifier
2B3D399IVR
Wikipedia Title
Litracen

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3349785  LogD (pH = 7.4) 1.7211366 
Log P 4.5689845  Molar Refractivity 111.1296 cm3
Polarizability 35.33213 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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Legal Status
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DETAILS

DETAILS

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REFERENCES

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