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61679-27-4 molecular structure
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N-(3-aminophenyl)-N-methylacetamide

ChemBase ID: 44652
Molecular Formular: C9H12N2O
Molecular Mass: 164.20438
Monoisotopic Mass: 164.09496301
SMILES and InChIs

SMILES:
N(c1cc(N)ccc1)(C(=O)C)C
Canonical SMILES:
Nc1cccc(c1)N(C(=O)C)C
InChI:
InChI=1S/C9H12N2O/c1-7(12)11(2)9-5-3-4-8(10)6-9/h3-6H,10H2,1-2H3
InChIKey:
UVSPIVSEYIORPC-UHFFFAOYSA-N

Cite this record

CBID:44652 http://www.chembase.cn/molecule-44652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-aminophenyl)-N-methylacetamide
IUPAC Traditional name
N-(3-aminophenyl)-N-methylacetamide
Synonyms
N-(3-Aminophenyl)-N-methylacetamide
CAS Number
61679-27-4
MDL Number
MFCD02657491
PubChem SID
162049415
PubChem CID
10607115

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23308001  LogD (pH = 7.4) 0.24592996 
Log P 0.2460963  Molar Refractivity 48.7373 cm3
Polarizability 18.186512 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
116 - 118 °C expand Show data source
116-118°C expand Show data source
Hydrophobicity(logP)
-0.12 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
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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