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464913-13-1 molecular structure
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3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide

ChemBase ID: 796564
Molecular Formular: C12H19N3O2
Molecular Mass: 237.29816
Monoisotopic Mass: 237.14772686
SMILES and InChIs

SMILES:
c1(c(c(ccc1)N)O)C(=O)N(C)CCN(C)C
Canonical SMILES:
CN(C(=O)c1cccc(c1O)N)CCN(C)C
InChI:
InChI=1S/C12H19N3O2/c1-14(2)7-8-15(3)12(17)9-5-4-6-10(13)11(9)16/h4-6,16H,7-8,13H2,1-3H3
InChIKey:
XCABUJBVVXRQEK-UHFFFAOYSA-N

Cite this record

CBID:796564 http://www.chembase.cn/molecule-796564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide
IUPAC Traditional name
3-amino-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide
Synonyms
3-AMino-N-(2-(diMethylaMino)ethyl)-2-hydroxy-N-MethylbenzaMide
CAS Number
464913-13-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3384 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3384 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.12922  H Acceptors
H Donor LogD (pH = 5.5) -2.0491974 
LogD (pH = 7.4) -0.29762027  Log P 0.41377047 
Molar Refractivity 69.6302 cm3 Polarizability 25.645916 Å3
Polar Surface Area 69.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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