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70138-19-1 molecular structure
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1-(3-methylphenyl)ethan-1-amine

ChemBase ID: 26847
Molecular Formular: C9H13N
Molecular Mass: 135.20622
Monoisotopic Mass: 135.10479942
SMILES and InChIs

SMILES:
c1(cc(ccc1)C)C(N)C
Canonical SMILES:
Cc1cccc(c1)C(N)C
InChI:
InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3
InChIKey:
HIJMHAFOUAKOMS-UHFFFAOYSA-N

Cite this record

CBID:26847 http://www.chembase.cn/molecule-26847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylphenyl)ethan-1-amine
IUPAC Traditional name
1-(3-methylphenyl)ethanamine
Synonyms
1-(3-Methylphenyl)ethanamine
CAS Number
70138-19-1
MDL Number
MFCD05215233
PubChem SID
160990154
PubChem CID
4027798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4027798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9798743  LogD (pH = 7.4) -0.26066512 
Log P 2.0290108  Molar Refractivity 43.9914 cm3
Polarizability 17.36113 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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