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54596-69-9 molecular structure
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2-(hexylamino)ethan-1-ol

ChemBase ID: 259336
Molecular Formular: C8H19NO
Molecular Mass: 145.24256
Monoisotopic Mass: 145.14666423
SMILES and InChIs

SMILES:
N(CCO)CCCCCC
Canonical SMILES:
CCCCCCNCCO
InChI:
InChI=1S/C8H19NO/c1-2-3-4-5-6-9-7-8-10/h9-10H,2-8H2,1H3
InChIKey:
MCIKGVLBLIZYRY-UHFFFAOYSA-N

Cite this record

CBID:259336 http://www.chembase.cn/molecule-259336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hexylamino)ethan-1-ol
IUPAC Traditional name
aminoethanol,N-hexyl
Synonyms
2-(hexylamino)ethan-1-ol
CAS Number
54596-69-9
MDL Number
MFCD00043742
PubChem SID
164315246
PubChem CID
108610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-43145 external link Add to cart Please log in.
Data Source Data ID
PubChem 108610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.602245  H Acceptors
H Donor LogD (pH = 5.5) -1.8888037 
LogD (pH = 7.4) -1.1843711  Log P 1.3300558 
Molar Refractivity 44.0613 cm3 Polarizability 17.615318 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.654 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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