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102630-87-5 molecular structure
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3-amino-N-(2,4-dimethylphenyl)benzamide

ChemBase ID: 23331
Molecular Formular: C15H16N2O
Molecular Mass: 240.30034
Monoisotopic Mass: 240.12626314
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(cc1)C)C)c1cc(N)ccc1
Canonical SMILES:
Cc1ccc(c(c1)C)NC(=O)c1cccc(c1)N
InChI:
InChI=1S/C15H16N2O/c1-10-6-7-14(11(2)8-10)17-15(18)12-4-3-5-13(16)9-12/h3-9H,16H2,1-2H3,(H,17,18)
InChIKey:
KUOKLERLHHRXPU-UHFFFAOYSA-N

Cite this record

CBID:23331 http://www.chembase.cn/molecule-23331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-(2,4-dimethylphenyl)benzamide
IUPAC Traditional name
3-amino-N-(2,4-dimethylphenyl)benzamide
Synonyms
3-Amino-N-(2,4-dimethylphenyl)benzamide
CAS Number
102630-87-5
MDL Number
MFCD08691974
PubChem SID
160986638
PubChem CID
13660413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13660413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.47453  H Acceptors
H Donor LogD (pH = 5.5) 3.261258 
LogD (pH = 7.4) 3.2630248  Log P 3.2630475 
Molar Refractivity 76.3743 cm3 Polarizability 27.615715 Å3
Polar Surface Area 55.12 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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