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264254-04-8 molecular structure
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(1,4-dioxan-2-ylmethyl)(methyl)amine

ChemBase ID: 118293
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
O1C(COCC1)CNC
Canonical SMILES:
CNCC1COCCO1
InChI:
InChI=1S/C6H13NO2/c1-7-4-6-5-8-2-3-9-6/h6-7H,2-5H2,1H3
InChIKey:
YYQGIBVMSBPIEC-UHFFFAOYSA-N

Cite this record

CBID:118293 http://www.chembase.cn/molecule-118293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,4-dioxan-2-ylmethyl)(methyl)amine
[(1,4-dioxan-2-yl)methyl](methyl)amine
IUPAC Traditional name
(1,4-dioxan-2-ylmethyl)(methyl)amine
Synonyms
(1,4-dioxan-2-ylmethyl)methylamine
[1,4]DIOXAN-2-YLMETHYL-METHYL-AMINE
CAS Number
264254-04-8
MDL Number
MFCD03990506
PubChem SID
162090051
PubChem CID
3614772

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.5864053  LogD (pH = 7.4) -2.5800471 
Log P -0.39858738  Molar Refractivity 34.4816 cm3
Polarizability 13.976185 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.496 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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