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868755-44-6 molecular structure
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(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanamine

ChemBase ID: 92481
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
O1c2c(cccc2CN)CC1(C)C
Canonical SMILES:
NCc1cccc2c1OC(C2)(C)C
InChI:
InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3
InChIKey:
BQEPNISHAAOSFF-UHFFFAOYSA-N

Cite this record

CBID:92481 http://www.chembase.cn/molecule-92481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanamine
IUPAC Traditional name
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
Synonyms
(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine
(2,3-Dihydro-2,2-dimethyl-1-benzofuran-7-yl)methylamine
7-(Aminomethyl)-2,3-dihydro-2,2-dimethylbenzofuran 97%
CAS Number
868755-44-6
MDL Number
MFCD08271885
PubChem SID
162079179
PubChem CID
18525713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2224007  LogD (pH = 7.4) 0.10135306 
Log P 1.6783832  Molar Refractivity 53.3612 cm3
Polarizability 20.938938 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70-75°C/0.08mm expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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