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4187-33-1 molecular structure
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(1S)-1-(2,5-dimethylphenyl)ethan-1-amine

ChemBase ID: 280685
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)C)[C@@H](N)C
Canonical SMILES:
Cc1ccc(c(c1)[C@@H](N)C)C
InChI:
InChI=1S/C10H15N/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6,9H,11H2,1-3H3/t9-/m0/s1
InChIKey:
ULGHUDXDTMIEAM-VIFPVBQESA-N

Cite this record

CBID:280685 http://www.chembase.cn/molecule-280685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(2,5-dimethylphenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(2,5-dimethylphenyl)ethanamine
Synonyms
(1S)-1-(2,5-dimethylphenyl)ethanamine
CAS Number
4187-33-1
MDL Number
MFCD08057325
PubChem SID
180666216
PubChem CID
7047659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87849 external link Add to cart Please log in.
Data Source Data ID
PubChem 7047659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.46680194  LogD (pH = 7.4) 0.24747726 
Log P 2.542432  Molar Refractivity 49.0326 cm3
Polarizability 19.12565 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)
2.351 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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