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42142-17-6 molecular structure
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1-(2-methylphenyl)ethan-1-amine

ChemBase ID: 236170
Molecular Formular: C9H13N
Molecular Mass: 135.20622
Monoisotopic Mass: 135.10479942
SMILES and InChIs

SMILES:
c1(c(C)cccc1)C(N)C
Canonical SMILES:
CC(c1ccccc1C)N
InChI:
InChI=1S/C9H13N/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8H,10H2,1-2H3
InChIKey:
ZCDYTNZJBGSKFI-UHFFFAOYSA-N

Cite this record

CBID:236170 http://www.chembase.cn/molecule-236170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylphenyl)ethan-1-amine
IUPAC Traditional name
1-(2-methylphenyl)ethanamine
Synonyms
1-(2-methylphenyl)ethanamine
CAS Number
42142-17-6
MDL Number
MFCD05215232
PubChem SID
164292080
PubChem CID
3391042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10289 external link Add to cart Please log in.
Data Source Data ID
PubChem 3391042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9782345  LogD (pH = 7.4) -0.23664473 
Log P 2.0290108  Molar Refractivity 43.9914 cm3
Polarizability 17.361385 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.852 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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