Home > Compound List > Compound details
462068-45-7 molecular structure
click picture or here to close

N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide

ChemBase ID: 13052
Molecular Formular: C13H19N3O2
Molecular Mass: 249.30886
Monoisotopic Mass: 249.14772686
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)CCN1CCOCC1)N
Canonical SMILES:
O=C(Nc1ccc(cc1)N)CCN1CCOCC1
InChI:
InChI=1S/C13H19N3O2/c14-11-1-3-12(4-2-11)15-13(17)5-6-16-7-9-18-10-8-16/h1-4H,5-10,14H2,(H,15,17)
InChIKey:
PVFYJAYURTWSDF-UHFFFAOYSA-N

Cite this record

CBID:13052 http://www.chembase.cn/molecule-13052.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide
IUPAC Traditional name
N-(4-aminophenyl)-3-(morpholin-4-yl)propanamide
Synonyms
N-(4-Amino-phenyl)-3-morpholin-4-yl-propionamide
CAS Number
462068-45-7
MDL Number
MFCD02737888
PubChem SID
160976359
PubChem CID
844901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010469 external link Add to cart Please log in.
Data Source Data ID
PubChem 844901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.829011  H Acceptors
H Donor LogD (pH = 5.5) -1.3969254 
LogD (pH = 7.4) 0.08821544  Log P 0.292041 
Molar Refractivity 72.8243 cm3 Polarizability 27.047571 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle