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76935-60-9 molecular structure
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2-(2,4-dimethylphenyl)ethan-1-amine

ChemBase ID: 8462
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CCN)C)C
Canonical SMILES:
NCCc1ccc(cc1C)C
InChI:
InChI=1S/C10H15N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5-6,11H2,1-2H3
InChIKey:
VQGZTRKXOUWMAC-UHFFFAOYSA-N

Cite this record

CBID:8462 http://www.chembase.cn/molecule-8462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dimethylphenyl)ethan-1-amine
IUPAC Traditional name
2-(2,4-dimethylphenyl)ethanamine
Synonyms
2-(2,4-dimethylphenyl)ethan-1-amine
2,4-Dimethylphenethylamine
2-(2,4-DiMethylphenyl)ethanaMine
CAS Number
76935-60-9
MDL Number
MFCD01310816
PubChem SID
160971769
PubChem CID
414339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 414339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5970621  LogD (pH = 7.4) 0.08241005 
Log P 2.414518  Molar Refractivity 49.3688 cm3
Polarizability 19.046846 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)
Melting Point
39 - 41°C expand Show data source
Boiling Point
95°C/10mm expand Show data source
Density
0.95 expand Show data source
Hydrophobicity(logP)
2.381 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
95% expand Show data source
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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