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910037-06-8 molecular structure
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({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine

ChemBase ID: 75873
Molecular Formular: C13H22N2O
Molecular Mass: 222.32658
Monoisotopic Mass: 222.17321333
SMILES and InChIs

SMILES:
O(c1c(cccc1)CNC)CCCN(C)C
Canonical SMILES:
CNCc1ccccc1OCCCN(C)C
InChI:
InChI=1S/C13H22N2O/c1-14-11-12-7-4-5-8-13(12)16-10-6-9-15(2)3/h4-5,7-8,14H,6,9-11H2,1-3H3
InChIKey:
PSLNWMDOKBMVNV-UHFFFAOYSA-N

Cite this record

CBID:75873 http://www.chembase.cn/molecule-75873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
IUPAC Traditional name
({2-[3-(dimethylamino)propoxy]phenyl}methyl)(methyl)amine
Synonyms
2-[3-(dimethylamino)propoxy]-N-methylbenzylamine
2-[3-(Dimethylamino)propoxy]-N-methylbenzylamine 97%
CAS Number
910037-06-8
MDL Number
MFCD09064998
PubChem SID
162040791
PubChem CID
24229613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.9260836  LogD (pH = 7.4) -2.0509903 
Log P 1.4525276  Molar Refractivity 68.6537 cm3
Polarizability 26.972315 Å3 Polar Surface Area 24.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94°C/0.1mm 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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