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81882-72-6 molecular structure
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3-amino-N-(2-phenylethyl)benzamide

ChemBase ID: 23324
Molecular Formular: C15H16N2O
Molecular Mass: 240.30034
Monoisotopic Mass: 240.12626314
SMILES and InChIs

SMILES:
C(=O)(c1cc(N)ccc1)NCCc1ccccc1
Canonical SMILES:
Nc1cccc(c1)C(=O)NCCc1ccccc1
InChI:
InChI=1S/C15H16N2O/c16-14-8-4-7-13(11-14)15(18)17-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,16H2,(H,17,18)
InChIKey:
RUCCIRQTLQFVOM-UHFFFAOYSA-N

Cite this record

CBID:23324 http://www.chembase.cn/molecule-23324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-(2-phenylethyl)benzamide
IUPAC Traditional name
3-amino-N-(2-phenylethyl)benzamide
Synonyms
3-Amino-N-phenethylbenzamide
3-amino-N-(2-phenylethyl)benzamide
CAS Number
81882-72-6
MDL Number
MFCD08691857
PubChem SID
160986631
PubChem CID
10800088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10800088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.1453705  H Acceptors
H Donor LogD (pH = 5.5) 2.2293615 
LogD (pH = 7.4) 2.2317402  Log P 2.2317705 
Molar Refractivity 74.1011 cm3 Polarizability 27.586971 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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