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859833-20-8 molecular structure
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methyl({[3-(thiophen-2-yl)phenyl]methyl})amine

ChemBase ID: 92596
Molecular Formular: C12H13NS
Molecular Mass: 203.30332
Monoisotopic Mass: 203.07687042
SMILES and InChIs

SMILES:
s1cccc1c1cccc(c1)CNC
Canonical SMILES:
CNCc1cccc(c1)c1cccs1
InChI:
InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
InChIKey:
BIULJOFRQMLCQK-UHFFFAOYSA-N

Cite this record

CBID:92596 http://www.chembase.cn/molecule-92596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[3-(thiophen-2-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(thiophen-2-yl)phenyl]methyl})amine
Synonyms
N-methyl-N-(3-thien-2-ylbenzyl)amine
N-Methyl-1-(3-thien-2-ylphenyl)methylamine
N-Methyl-3-(thien-2-yl)benzylamine 97%
CAS Number
859833-20-8
MDL Number
MFCD08435869
PubChem SID
162079294
PubChem CID
18525772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24399544  LogD (pH = 7.4) 0.67013866 
Log P 2.9559681  Molar Refractivity 61.3321 cm3
Polarizability 25.218695 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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