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17243-09-9 molecular structure
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methyl({tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl})amine

ChemBase ID: 130368
Molecular Formular: C18H19N
Molecular Mass: 249.35016
Monoisotopic Mass: 249.15174961
SMILES and InChIs

SMILES:
c1ccc2c(c1)C1c3ccccc3C2(CC1)CNC
Canonical SMILES:
CNCC12CCC(c3c1cccc3)c1c2cccc1
InChI:
InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
InChIKey:
GNRXCIONJWKSEA-UHFFFAOYSA-N

Cite this record

CBID:130368 http://www.chembase.cn/molecule-130368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl})amine
IUPAC Traditional name
benzoctamine
Synonyms
Benzoctamine
CAS Number
17243-09-9
PubChem SID
162224647
PubChem CID
28425
ATC CODE
N05BD01
Chemspider ID
26444
Unique Ingredient Identifier
734MM7Y191
Wikipedia Title
Benzoctamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.41807628  LogD (pH = 7.4) 1.0931358 
Log P 3.638875  Molar Refractivity 89.9457 cm3
Polarizability 30.964748 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Intravenous, oral expand Show data source
Excretion
Renal expand Show data source
Half Life
2 to 3 hours expand Show data source
Metabolism
Hepatic expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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