Home > Compound List > Compound details
MFCD13562950 molecular structure
click picture or here to close

2-benzoyl-3-methoxyaniline

ChemBase ID: 50359
Molecular Formular: C14H13NO2
Molecular Mass: 227.25852
Monoisotopic Mass: 227.09462866
SMILES and InChIs

SMILES:
c1(C(=O)c2ccccc2)c(N)cccc1OC
Canonical SMILES:
COc1cccc(c1C(=O)c1ccccc1)N
InChI:
InChI=1S/C14H13NO2/c1-17-12-9-5-8-11(15)13(12)14(16)10-6-3-2-4-7-10/h2-9H,15H2,1H3
InChIKey:
SMJHAUJCHKCDBX-UHFFFAOYSA-N

Cite this record

CBID:50359 http://www.chembase.cn/molecule-50359.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoyl-3-methoxyaniline
IUPAC Traditional name
2-benzoyl-3-methoxyaniline
Synonyms
(2-Amino-6-methoxyphenyl)(phenyl)methanone
MDL Number
MFCD13562950
PubChem SID
162055122
PubChem CID
54775463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053867 external link Add to cart Please log in.
Data Source Data ID
PubChem 54775463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.944315  H Acceptors
H Donor LogD (pH = 5.5) 3.0957096 
LogD (pH = 7.4) 3.095998  Log P 3.0960016 
Molar Refractivity 67.7971 cm3 Polarizability 25.641552 Å3
Polar Surface Area 52.32 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