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23068-44-2 molecular structure
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2-(2,5-dimethylphenyl)ethan-1-amine

ChemBase ID: 8463
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
c1(ccc(c(c1)CCN)C)C
Canonical SMILES:
Cc1ccc(cc1CCN)C
InChI:
InChI=1S/C10H15N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5-6,11H2,1-2H3
InChIKey:
RNEFNTMBBIKOFO-UHFFFAOYSA-N

Cite this record

CBID:8463 http://www.chembase.cn/molecule-8463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethylphenyl)ethan-1-amine
IUPAC Traditional name
2-(2,5-dimethylphenyl)ethanamine
Synonyms
2,5-Dimethylphenethylamine
CAS Number
23068-44-2
MDL Number
MFCD01708273
PubChem SID
160971770
PubChem CID
211415

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 211415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.596187  LogD (pH = 7.4) 0.09662098 
Log P 2.414518  Molar Refractivity 49.3688 cm3
Polarizability 19.046812 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108°C/5mm expand Show data source
Density
0.94 expand Show data source
Storage Warning
IRRITANT-HARMFUL, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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