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441053-25-4 molecular structure
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N-(4-aminophenyl)-2-methylpropanamide

ChemBase ID: 21938
Molecular Formular: C10H14N2O
Molecular Mass: 178.23096
Monoisotopic Mass: 178.11061308
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(N)cc1)C(C)C
Canonical SMILES:
CC(C(=O)Nc1ccc(cc1)N)C
InChI:
InChI=1S/C10H14N2O/c1-7(2)10(13)12-9-5-3-8(11)4-6-9/h3-7H,11H2,1-2H3,(H,12,13)
InChIKey:
YZENEPXJSXLINE-UHFFFAOYSA-N

Cite this record

CBID:21938 http://www.chembase.cn/molecule-21938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminophenyl)-2-methylpropanamide
IUPAC Traditional name
N-(4-aminophenyl)-2-methylpropanamide
Synonyms
N-(4-aminophenyl)isobutyramide
N-(4-Aminophenyl)-2-methylpropanamide
CAS Number
441053-25-4
MDL Number
MFCD02258053
PubChem SID
160985245
PubChem CID
736386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.72064  H Acceptors
H Donor LogD (pH = 5.5) 1.6095791 
LogD (pH = 7.4) 1.6253475  Log P 1.6255523 
Molar Refractivity 54.8228 cm3 Polarizability 20.028267 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
74 - 76°C expand Show data source
Hydrophobicity(logP)
0.772 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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