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42194-25-2 molecular structure
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3,5,7-trimethyladamantan-1-amine

ChemBase ID: 31413
Molecular Formular: C13H23N
Molecular Mass: 193.32842
Monoisotopic Mass: 193.18304974
SMILES and InChIs

SMILES:
C12(CC3(CC(C1)(CC(C2)(C3)C)C)C)N
Canonical SMILES:
CC12CC3(C)CC(C1)(C)CC(C2)(C3)N
InChI:
InChI=1S/C13H23N/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9,14H2,1-3H3
InChIKey:
XOEUSMBMGXZZJL-UHFFFAOYSA-N

Cite this record

CBID:31413 http://www.chembase.cn/molecule-31413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,7-trimethyladamantan-1-amine
IUPAC Traditional name
3,5,7-trimethyladamantan-1-amine
Synonyms
(3,5,7-trimethyl-1-adamantyl)amine
3,5,7-Trimethyl-adamantan-1-ylamine
CAS Number
42194-25-2
MDL Number
MFCD01838784
PubChem SID
160994720
PubChem CID
181729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 181729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66400266  LogD (pH = 7.4) -0.47528756 
Log P 2.3660889  Molar Refractivity 58.9609 cm3
Polarizability 24.043682 Å3 Polar Surface Area 26.02 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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