Home > Compound List > Compound details
162214362 molecular structure
click picture or here to close

[3-methoxy-4-(2-methylpropoxy)phenyl]methanamine hydrochloride

ChemBase ID: 120009
Molecular Formular: C12H20ClNO2
Molecular Mass: 245.7457
Monoisotopic Mass: 245.11825657
SMILES and InChIs

SMILES:
c1(c(OCC(C)C)ccc(c1)CN)OC.Cl
Canonical SMILES:
COc1cc(CN)ccc1OCC(C)C.Cl
InChI:
InChI=1S/C12H19NO2.ClH/c1-9(2)8-15-11-5-4-10(7-13)6-12(11)14-3;/h4-6,9H,7-8,13H2,1-3H3;1H
InChIKey:
HRXWOHLZFKRVLB-UHFFFAOYSA-N

Cite this record

CBID:120009 http://www.chembase.cn/molecule-120009.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-methoxy-4-(2-methylpropoxy)phenyl]methanamine hydrochloride
IUPAC Traditional name
[3-methoxy-4-(2-methylpropoxy)phenyl]methanamine hydrochloride
Synonyms
(4-isobutoxy-3-methoxyphenyl)methanamine hydrochloride
PubChem SID
162214362
PubChem CID
51051812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
BB_NC-2448 external link Add to cart Please log in.
Data Source Data ID
PubChem 51051812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.95232856  LogD (pH = 7.4) 0.043138526 
Log P 2.0279748  Molar Refractivity 61.202 cm3
Polarizability 24.256115 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle