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51226-15-4 molecular structure
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3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline

ChemBase ID: 55945
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
C1(OC(C(O1)(C)C)(C)C)c1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)C1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3
InChIKey:
LHQLVZPDWVBYBZ-UHFFFAOYSA-N

Cite this record

CBID:55945 http://www.chembase.cn/molecule-55945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
IUPAC Traditional name
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
Synonyms
[3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)phenyl]-amine
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
CAS Number
51226-15-4
MDL Number
MFCD03017997
PubChem SID
162060708
PubChem CID
778106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 778106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.507415  LogD (pH = 7.4) 2.5215938 
Log P 2.5217776  Molar Refractivity 64.2516 cm3
Polarizability 25.003826 Å3 Polar Surface Area 44.48 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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