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154584-98-2 molecular structure
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(2,4,5-trimethoxyphenyl)methanamine

ChemBase ID: 30566
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
c1c(c(cc(c1OC)OC)CN)OC
Canonical SMILES:
COc1cc(OC)c(cc1CN)OC
InChI:
InChI=1S/C10H15NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,6,11H2,1-3H3
InChIKey:
CXFDSHYASCMRFH-UHFFFAOYSA-N

Cite this record

CBID:30566 http://www.chembase.cn/molecule-30566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4,5-trimethoxyphenyl)methanamine
IUPAC Traditional name
(2,4,5-trimethoxyphenyl)methanamine
Synonyms
1-(2,4,5-trimethoxyphenyl)methanamine
2,4,5-Trimethoxy-benzylamine
CAS Number
154584-98-2
MDL Number
MFCD03411011
PubChem SID
160993873
PubChem CID
4962195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.245635  LogD (pH = 7.4) -0.8551778 
Log P 0.62600046  Molar Refractivity 53.921 cm3
Polarizability 21.248447 Å3 Polar Surface Area 53.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
0.744 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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