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52234-21-6 molecular structure
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[3-(aminomethyl)adamantan-1-yl]methanamine dihydrochloride

ChemBase ID: 55449
Molecular Formular: C12H24Cl2N2
Molecular Mass: 267.23836
Monoisotopic Mass: 266.13165414
SMILES and InChIs

SMILES:
C1C2(CC3CC1CC(C2)(C3)CN)CN.Cl.Cl
Canonical SMILES:
NCC12CC3CC(C1)CC(C2)(C3)CN.Cl.Cl
InChI:
InChI=1S/C12H22N2.2ClH/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14;;/h9-10H,1-8,13-14H2;2*1H
InChIKey:
WURFXMPEVBIVTB-UHFFFAOYSA-N

Cite this record

CBID:55449 http://www.chembase.cn/molecule-55449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(aminomethyl)adamantan-1-yl]methanamine dihydrochloride
IUPAC Traditional name
[3-(aminomethyl)adamantan-1-yl]methanamine dihydrochloride
Synonyms
{[3-(Aminomethyl)-1-adamantyl]methyl}amine dihydrochloride
CAS Number
52234-21-6
MDL Number
MFCD00220392
PubChem SID
162060212
PubChem CID
56773573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56773573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.317189  LogD (pH = 7.4) -4.072123 
Log P 0.7128249  Molar Refractivity 58.0106 cm3
Polarizability 23.718283 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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