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101-32-6 molecular structure
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2-[benzyl(2-hydroxyethyl)amino]ethan-1-ol

ChemBase ID: 40607
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

SMILES:
N(Cc1ccccc1)(CCO)CCO
Canonical SMILES:
OCCN(Cc1ccccc1)CCO
InChI:
InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
InChIKey:
MIZIOHLLYXVEHJ-UHFFFAOYSA-N

Cite this record

CBID:40607 http://www.chembase.cn/molecule-40607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[benzyl(2-hydroxyethyl)amino]ethan-1-ol
IUPAC Traditional name
ethanol, 2,2'-(benzylimino)di-
Synonyms
2-[Benzyl(2-hydroxyethyl)amino]-1-ethanol
2-[Benzyl(2-hydroxyethyl)amino]ethan-1-ol
2,2'-(Benzylimino)diethanol
N-Benzyldiethanolamine
N,N-Bis(2-hydroxyethyl)benzylamine 95+%
CAS Number
101-32-6
MDL Number
MFCD00020587
PubChem SID
162045370
PubChem CID
7553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.2914095  H Acceptors
H Donor LogD (pH = 5.5) -2.347343 
LogD (pH = 7.4) -0.5974554  Log P 0.53443855 
Molar Refractivity 57.1853 cm3 Polarizability 22.297846 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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