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959237-27-5 molecular structure
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methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

ChemBase ID: 71929
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
c1c2c(cc(c1)CNC)CN(C2)C
Canonical SMILES:
CNCc1ccc2c(c1)CN(C2)C
InChI:
InChI=1S/C11H16N2/c1-12-6-9-3-4-10-7-13(2)8-11(10)5-9/h3-5,12H,6-8H2,1-2H3
InChIKey:
WCPFNQUISYJYBC-UHFFFAOYSA-N

Cite this record

CBID:71929 http://www.chembase.cn/molecule-71929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
IUPAC Traditional name
methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
Synonyms
N-Methyl-1-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methanamine
CAS Number
959237-27-5
MDL Number
MFCD09864258
PubChem SID
162037240
PubChem CID
28063469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.042124  LogD (pH = 7.4) -1.3539635 
Log P 1.2242187  Molar Refractivity 56.4033 cm3
Polarizability 21.89601 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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