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938515-49-2 molecular structure
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3-amino-N-(2,4-dimethylphenyl)propanamide

ChemBase ID: 308120
Molecular Formular: C11H16N2O
Molecular Mass: 192.25754
Monoisotopic Mass: 192.12626314
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)C)C)C(=O)CCN
Canonical SMILES:
NCCC(=O)Nc1ccc(cc1C)C
InChI:
InChI=1S/C11H16N2O/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)
InChIKey:
AOGNWLREBDWRNL-UHFFFAOYSA-N

Cite this record

CBID:308120 http://www.chembase.cn/molecule-308120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-(2,4-dimethylphenyl)propanamide
IUPAC Traditional name
3-amino-N-(2,4-dimethylphenyl)propanamide
Synonyms
N~1~-(2,4-dimethylphenyl)-beta-alaninamide
CAS Number
938515-49-2
MDL Number
MFCD09726173

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3833433  LogD (pH = 7.4) -0.16051148 
Log P 1.5506818  Molar Refractivity 59.0625 cm3
Polarizability 22.106827 Å3 Polar Surface Area 55.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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