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653600-91-0 molecular structure
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10-benzyl-3,10-diazabicyclo[4.3.1]decane

ChemBase ID: 281647
Molecular Formular: C15H22N2
Molecular Mass: 230.34858
Monoisotopic Mass: 230.17829871
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)C2CCNCC1CCC2
Canonical SMILES:
c1ccc(cc1)CN1C2CCCC1CNCC2
InChI:
InChI=1S/C15H22N2/c1-2-5-13(6-3-1)12-17-14-7-4-8-15(17)11-16-10-9-14/h1-3,5-6,14-16H,4,7-12H2
InChIKey:
KWSMBQIRGSLKBY-UHFFFAOYSA-N

Cite this record

CBID:281647 http://www.chembase.cn/molecule-281647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-benzyl-3,10-diazabicyclo[4.3.1]decane
IUPAC Traditional name
10-benzyl-3,10-diazabicyclo[4.3.1]decane
Synonyms
10-benzyl-3,10-diazabicyclo[4.3.1]decane
10-(PHENYLMETHYL)-3,10-DIAZABICYCLO[4.3.1]DECANE
CAS Number
653600-91-0
MDL Number
MFCD13196458
PubChem SID
180667178
PubChem CID
45792755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45792755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0856037  LogD (pH = 7.4) -0.9729693 
Log P 2.4085743  Molar Refractivity 71.7039 cm3
Polarizability 28.551027 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.745 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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