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436099-74-0 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride

ChemBase ID: 11099
Molecular Formular: C16H18ClNO3
Molecular Mass: 307.77202
Monoisotopic Mass: 307.09752112
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNCc1ccc(cc1)OC.Cl
Canonical SMILES:
COc1ccc(cc1)CNCc1ccc2c(c1)OCO2.Cl
InChI:
InChI=1S/C16H17NO3.ClH/c1-18-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)20-11-19-15;/h2-8,17H,9-11H2,1H3;1H
InChIKey:
GUWNFTMHCOAZTD-UHFFFAOYSA-N

Cite this record

CBID:11099 http://www.chembase.cn/molecule-11099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride
Synonyms
Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benzyl)-amine hydrochloride
CAS Number
436099-74-0
MDL Number
MFCD06799783
PubChem SID
160974406
PubChem CID
45074751

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 45074751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23143746  LogD (pH = 7.4) 1.3430307 
Log P 2.7216299  Molar Refractivity 76.1487 cm3
Polarizability 30.10504 Å3 Polar Surface Area 39.72 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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