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21507-93-7 molecular structure
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3-(2,3-dihydro-1H-isoindol-2-yl)propan-1-amine

ChemBase ID: 16613
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
c12c(CN(C1)CCCN)cccc2
Canonical SMILES:
NCCCN1Cc2c(C1)cccc2
InChI:
InChI=1S/C11H16N2/c12-6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-2,4-5H,3,6-9,12H2
InChIKey:
GZYPBRJGFKDLLK-UHFFFAOYSA-N

Cite this record

CBID:16613 http://www.chembase.cn/molecule-16613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1H-isoindol-2-yl)propan-1-amine
IUPAC Traditional name
3-(1,3-dihydroisoindol-2-yl)propan-1-amine
Synonyms
3-(1,3-dihydro-2H-isoindol-2-yl)propan-1-amine
3-(1,3-Dihydro-isoindol-2-yl)-propylamine
CAS Number
21507-93-7
MDL Number
MFCD06589777
PubChem SID
160979920
PubChem CID
3146140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3146140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.100328  LogD (pH = 7.4) -2.020259 
Log P 0.9288458  Molar Refractivity 55.9705 cm3
Polarizability 21.90116 Å3 Polar Surface Area 29.26 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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