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1159-03-1 molecular structure
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2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

ChemBase ID: 286820
Molecular Formular: C20H25NO
Molecular Mass: 295.4186
Monoisotopic Mass: 295.19361443
SMILES and InChIs

SMILES:
OC1(CCCN(C)C)c2ccccc2CCc2ccccc12
Canonical SMILES:
CN(CCCC1(O)c2ccccc2CCc2c1cccc2)C
InChI:
InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3
InChIKey:
ONSQUXZPOPTSQF-UHFFFAOYSA-N

Cite this record

CBID:286820 http://www.chembase.cn/molecule-286820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
IUPAC Traditional name
2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
Synonyms
5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol
CAS Number
1159-03-1
PubChem SID
180672351
PubChem CID
14390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD100830 Please log in.
Data Source Data ID
PubChem 14390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.400273  H Acceptors
H Donor LogD (pH = 5.5) 0.5561613 
LogD (pH = 7.4) 1.8620659  Log P 3.9342692 
Molar Refractivity 93.0566 cm3 Polarizability 35.962936 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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