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1185296-91-6 molecular structure
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4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride

ChemBase ID: 15904
Molecular Formular: C15H18ClNO
Molecular Mass: 263.76252
Monoisotopic Mass: 263.10769188
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCc1ccccc1OC)N.Cl
Canonical SMILES:
COc1ccccc1CCc1ccc(cc1)N.Cl
InChI:
InChI=1S/C15H17NO.ClH/c1-17-15-5-3-2-4-13(15)9-6-12-7-10-14(16)11-8-12;/h2-5,7-8,10-11H,6,9,16H2,1H3;1H
InChIKey:
SZZVKCWGFNBUDU-UHFFFAOYSA-N

Cite this record

CBID:15904 http://www.chembase.cn/molecule-15904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride
IUPAC Traditional name
4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride
Synonyms
{4-[2-(2-Methoxyphenyl)ethyl]phenyl}amine hydrochloride
CAS Number
1185296-91-6
MDL Number
MFCD06800947
PubChem SID
160979211
PubChem CID
45075119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45075119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4731488  LogD (pH = 7.4) 3.5223463 
Log P 3.5230112  Molar Refractivity 71.5598 cm3
Polarizability 27.143135 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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