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1459-48-9 molecular structure
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4-(adamantan-1-yl)aniline

ChemBase ID: 24563
Molecular Formular: C16H21N
Molecular Mass: 227.34464
Monoisotopic Mass: 227.16739968
SMILES and InChIs

SMILES:
C12(c3ccc(N)cc3)CC3CC(C1)CC(C2)C3
Canonical SMILES:
Nc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2
InChIKey:
JMBDVVUBXKXCIU-UHFFFAOYSA-N

Cite this record

CBID:24563 http://www.chembase.cn/molecule-24563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(adamantan-1-yl)aniline
IUPAC Traditional name
4-(adamantan-1-yl)aniline
Synonyms
4-(AdaMantan-1-yl)aniline
4-(1-Adamantyl)aniline
4-Adamantan-1-yl-phenylamine hydrochloride
CAS Number
1459-48-9
MDL Number
MFCD00193829
PubChem SID
160987870
PubChem CID
598544

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4372587  LogD (pH = 7.4) 3.4922135 
Log P 3.4929616  Molar Refractivity 71.4665 cm3
Polarizability 27.654892 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
4.745 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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