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54977-92-3 molecular structure
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4-amino-N-benzylbenzamide

ChemBase ID: 23417
Molecular Formular: C14H14N2O
Molecular Mass: 226.27376
Monoisotopic Mass: 226.11061308
SMILES and InChIs

SMILES:
C(=O)(NCc1ccccc1)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)C(=O)NCc1ccccc1
InChI:
InChI=1S/C14H14N2O/c15-13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10,15H2,(H,16,17)
InChIKey:
ZWMQLNXGNSNUEO-UHFFFAOYSA-N

Cite this record

CBID:23417 http://www.chembase.cn/molecule-23417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-benzylbenzamide
IUPAC Traditional name
4-amino-N-benzylbenzamide
Synonyms
4-Amino-N-benzylbenzamide
CAS Number
54977-92-3
MDL Number
MFCD00440145
PubChem SID
160986724
PubChem CID
577832

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.743864  H Acceptors
H Donor LogD (pH = 5.5) 1.9400246 
LogD (pH = 7.4) 1.9430704  Log P 1.9431094 
Molar Refractivity 69.3461 cm3 Polarizability 25.739212 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115°C expand Show data source
Hydrophobicity(logP)
1.922 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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