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13130-81-9 | 3-Isoquinolinamine, 1-bromo-4-(phenylmethyl)-
CAS No: 13130-81-9 Catalog No: AG000VW9 MDL No:MFCD00102151
Product Description
Catalog Number:
AG000VW9
Chemical Name:
3-Isoquinolinamine, 1-bromo-4-(phenylmethyl)-
CAS Number:
13130-81-9
Molecular Formula:
C16H13BrN2
Molecular Weight:
313.1918
MDL Number:
MFCD00102151
IUPAC Name:
4-benzyl-1-bromoisoquinolin-3-amine
InChI:
InChI=1S/C16H13BrN2/c17-15-13-9-5-4-8-12(13)14(16(18)19-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19)
InChI Key:
LWMHXKNKIWSCRZ-UHFFFAOYSA-N
SMILES:
Nc1nc(Br)c2c(c1Cc1ccccc1)cccc2
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.026g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.198g/mol
Monoisotopic Mass:
312.026g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
38.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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