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21398-64-1 molecular structure
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(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)amine

ChemBase ID: 75364
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
O1c2ccccc2OC(C1)CNC(C)C
Canonical SMILES:
CC(NCC1COc2c(O1)cccc2)C
InChI:
InChI=1S/C12H17NO2/c1-9(2)13-7-10-8-14-11-5-3-4-6-12(11)15-10/h3-6,9-10,13H,7-8H2,1-2H3
InChIKey:
YWVKUINDDXVDHE-UHFFFAOYSA-N

Cite this record

CBID:75364 http://www.chembase.cn/molecule-75364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)amine
IUPAC Traditional name
(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(isopropyl)amine
Synonyms
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)propan-2-amine
2,3-Dihydro-2-[(propan-2-ylamino)methyl]-1,4-benzodioxine
CAS Number
21398-64-1
MDL Number
MFCD04038960
PubChem SID
162040282
PubChem CID
2794636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2794636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1974213  LogD (pH = 7.4) -0.008419728 
Log P 1.955125  Molar Refractivity 58.5774 cm3
Polarizability 23.528175 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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