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101582-36-9 | Benzeneethanamine, N-[(2,3-dimethoxyphenyl)methyl]-, hydrochloride (1:1)
CAS No: 101582-36-9 Catalog No: AG0004UK MDL No:
Product Description
Catalog Number:
AG0004UK
Chemical Name:
Benzeneethanamine, N-[(2,3-dimethoxyphenyl)methyl]-, hydrochloride (1:1)
CAS Number:
101582-36-9
Molecular Formula:
C17H22ClNO2
Molecular Weight:
307.8151
IUPAC Name:
N-[(2,3-dimethoxyphenyl)methyl]-2-phenylethanamine
InChI:
InChI=1S/C17H21NO2/c1-19-16-10-6-9-15(17(16)20-2)13-18-12-11-14-7-4-3-5-8-14/h3-10,18H,11-13H2,1-2H3
InChI Key:
YRDXSDXMPHOCBI-UHFFFAOYSA-N
SMILES:
COc1c(CNCCc2ccccc2)cccc1OC.Cl
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.157g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.36g/mol
Monoisotopic Mass:
271.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
30.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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