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91251-29-5 molecular structure
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1-(3,4-dimethylphenyl)ethan-1-amine

ChemBase ID: 17823
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
c1c(ccc(c1C)C)C(N)C
Canonical SMILES:
CC(c1ccc(c(c1)C)C)N
InChI:
InChI=1S/C10H15N/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6,9H,11H2,1-3H3
InChIKey:
PMUVPGYHXWUERM-UHFFFAOYSA-N

Cite this record

CBID:17823 http://www.chembase.cn/molecule-17823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)ethan-1-amine
IUPAC Traditional name
1-(3,4-dimethylphenyl)ethanamine
Synonyms
1-(3,4-Dimethyl-phenyl)-ethylamine
1-(3,4-dimethylphenyl)ethanamine
1-(3,4-dimethylphenyl)ethan-1-amine
CAS Number
91251-29-5
MDL Number
MFCD02177054
PubChem SID
160981130
PubChem CID
5086468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5086468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.46835598  LogD (pH = 7.4) 0.22320926 
Log P 2.542432  Molar Refractivity 49.0326 cm3
Polarizability 19.12562 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)
Hydrophobicity(logP)
2.351 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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