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69872-37-3 molecular structure
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2-amino-1-(4-methylphenyl)ethan-1-one

ChemBase ID: 84935
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
NCC(=O)c1ccc(cc1)C
Canonical SMILES:
NCC(=O)c1ccc(cc1)C
InChI:
InChI=1S/C9H11NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6,10H2,1H3
InChIKey:
FUFAHIJREMQVPV-UHFFFAOYSA-N

Cite this record

CBID:84935 http://www.chembase.cn/molecule-84935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(4-methylphenyl)ethan-1-one
IUPAC Traditional name
2-amino-1-(4-methylphenyl)ethanone
Synonyms
2-Amino-4'-methylacetophenone
4-Methylphenacylamine
2-Amino-1-(p-tolyl)ethanone
CAS Number
69872-37-3
MDL Number
MFCD03536066
PubChem SID
162072051
PubChem CID
409944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 409944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.413612  H Acceptors
H Donor LogD (pH = 5.5) -0.6855867 
LogD (pH = 7.4) 0.8551713  Log P 1.1201849 
Molar Refractivity 44.8617 cm3 Polarizability 17.360332 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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