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86177-06-2 molecular structure
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4-amino-2-[(ethylamino)methyl]phenol

ChemBase ID: 168400
Molecular Formular: C9H14N2O
Molecular Mass: 166.22026
Monoisotopic Mass: 166.11061308
SMILES and InChIs

SMILES:
c1cc(cc(c1O)CNCC)N
Canonical SMILES:
CCNCc1cc(N)ccc1O
InChI:
InChI=1S/C9H14N2O/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6,10H2,1H3
InChIKey:
CHECSLQUJPKGOB-UHFFFAOYSA-N

Cite this record

CBID:168400 http://www.chembase.cn/molecule-168400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-[(ethylamino)methyl]phenol
IUPAC Traditional name
4-amino-2-[(ethylamino)methyl]phenol
Synonyms
4-Amino-2-[(ethylamino)methyl]phenol Dihydrochloride
2-[(Ethylamino)methyl]-4-aminophenol Dihydrochloride
CAS Number
86177-06-2
PubChem SID
162262532
PubChem CID
13015351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E898820 external link Add to cart
PubChem 13015351 external link
Data Source Data ID Price
TRC
E898820 external link Add to cart Please log in.
Data Source Data ID
PubChem 13015351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.159872  H Acceptors
H Donor LogD (pH = 5.5) -2.5777957 
LogD (pH = 7.4) -1.7675672  Log P -0.22369382 
Molar Refractivity 50.7359 cm3 Polarizability 19.120422 Å3
Polar Surface Area 58.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Dark-Red Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E898820 external link
Used in the synthesis of N-[4-[[4-alkoxy-3-[(dialkylamino)methyl]phenyl]amino]-2-pyrimidinyl]-N'-phenylguanidines with antifilarial activity.

REFERENCES

REFERENCES

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  • • Angelo, M., et al.: J. Med. Chem., 26, 1258 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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