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3139-29-5 molecular structure
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4-methoxy-N-(thiophen-2-ylmethyl)aniline

ChemBase ID: 242285
Molecular Formular: C12H13NOS
Molecular Mass: 219.30272
Monoisotopic Mass: 219.07178504
SMILES and InChIs

SMILES:
s1c(ccc1)CNc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)NCc1cccs1
InChI:
InChI=1S/C12H13NOS/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3
InChIKey:
LIWFLDMRZSFKKG-UHFFFAOYSA-N

Cite this record

CBID:242285 http://www.chembase.cn/molecule-242285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-N-(thiophen-2-ylmethyl)aniline
IUPAC Traditional name
4-methoxy-N-(thiophen-2-ylmethyl)aniline
Synonyms
N-(4-methoxyphenyl)-N-(thien-2-ylmethyl)amine
CAS Number
3139-29-5
MDL Number
MFCD03043375
PubChem SID
164298195
PubChem CID
843063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11575 external link Add to cart Please log in.
Data Source Data ID
PubChem 843063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8716164  LogD (pH = 7.4) 2.9249823 
Log P 2.925707  Molar Refractivity 64.2175 cm3
Polarizability 24.067232 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
66 - 68°C expand Show data source
Hydrophobicity(logP)
2.838 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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