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115175-17-2 molecular structure
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3-amino-N-(4-chlorophenyl)benzamide

ChemBase ID: 23327
Molecular Formular: C13H11ClN2O
Molecular Mass: 246.69224
Monoisotopic Mass: 246.05599066
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(Cl)cc1)c1cc(N)ccc1
Canonical SMILES:
Clc1ccc(cc1)NC(=O)c1cccc(c1)N
InChI:
InChI=1S/C13H11ClN2O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,15H2,(H,16,17)
InChIKey:
PFLYFNYASPUBRC-UHFFFAOYSA-N

Cite this record

CBID:23327 http://www.chembase.cn/molecule-23327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-(4-chlorophenyl)benzamide
IUPAC Traditional name
3-amino-N-(4-chlorophenyl)benzamide
Synonyms
3-Amino-N-(4-chlorophenyl)benzamide
CAS Number
115175-17-2
MDL Number
MFCD01112158
PubChem SID
160986634
PubChem CID
16780987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16780987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.772092  H Acceptors
H Donor LogD (pH = 5.5) 2.8391705 
LogD (pH = 7.4) 2.8402357  Log P 2.8402493 
Molar Refractivity 71.0967 cm3 Polarizability 25.935936 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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