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4053-27-4 molecular structure
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tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine

ChemBase ID: 246011
Molecular Formular: C17H17N
Molecular Mass: 235.32358
Monoisotopic Mass: 235.13609955
SMILES and InChIs

SMILES:
C12c3c(C(c4c1cccc4)C(C2)CN)cccc3
Canonical SMILES:
NCC1CC2c3c(C1c1c2cccc1)cccc3
InChI:
InChI=1S/C17H17N/c18-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16/h1-8,11,16-17H,9-10,18H2
InChIKey:
UWARBRXWIXCVNO-UHFFFAOYSA-N

Cite this record

CBID:246011 http://www.chembase.cn/molecule-246011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine
IUPAC Traditional name
tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine
Synonyms
tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-ylmethanamine
CAS Number
4053-27-4
MDL Number
MFCD00213605
PubChem SID
164301921
PubChem CID
411838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12437 external link Add to cart Please log in.
Data Source Data ID
PubChem 411838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.09545939  LogD (pH = 7.4) 0.62100077 
Log P 3.1153128  Molar Refractivity 74.8272 cm3
Polarizability 29.120619 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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