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1048675-29-1 molecular structure
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(2-aminoethyl)[(3-methoxyphenyl)methyl]amine

ChemBase ID: 57384
Molecular Formular: C10H16N2O
Molecular Mass: 180.24684
Monoisotopic Mass: 180.12626314
SMILES and InChIs

SMILES:
c1(cccc(c1)CNCCN)OC
Canonical SMILES:
NCCNCc1cccc(c1)OC
InChI:
InChI=1S/C10H16N2O/c1-13-10-4-2-3-9(7-10)8-12-6-5-11/h2-4,7,12H,5-6,8,11H2,1H3
InChIKey:
UIENRTVFLWKWJO-UHFFFAOYSA-N

Cite this record

CBID:57384 http://www.chembase.cn/molecule-57384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminoethyl)[(3-methoxyphenyl)methyl]amine
IUPAC Traditional name
(2-aminoethyl)[(3-methoxyphenyl)methyl]amine
Synonyms
N-(3-Methoxybenzyl)ethane-1,2-diamine
CAS Number
1048675-29-1
MDL Number
MFCD04352781
PubChem SID
162062147
PubChem CID
44122732

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 44122732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.8543198  LogD (pH = 7.4) -1.6696783 
Log P 0.5769396  Molar Refractivity 53.719 cm3
Polarizability 21.434326 Å3 Polar Surface Area 47.28 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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