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30454-12-7

30454-12-7 | 5H-Dibenz[b,f]azepine-11-ethanamine, 3-chloro-N,5-dimethyl-, (2E)-2-butenedioate (1:1) (9CI)

CAS No: 30454-12-7 Catalog No: AG003060 MDL No:

Product Description

Catalog Number:
AG003060
Chemical Name:
5H-Dibenz[b,f]azepine-11-ethanamine, 3-chloro-N,5-dimethyl-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
30454-12-7
Molecular Formula:
C22H23ClN2O4
Molecular Weight:
414.8820
IUPAC Name:
but-2-enedioic acid;2-(2-chloro-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
InChI:
InChI=1S/C18H19ClN2.C4H4O4/c1-20-10-9-13-11-14-5-3-4-6-17(14)21(2)18-12-15(19)7-8-16(13)18;5-3(6)1-2-4(7)8/h3-8,11-12,20H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
ZVYOCDNCNDFHAJ-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CNCCC1=Cc2ccccc2N(c2c1ccc(c2)Cl)C

Properties

Complexity:
500  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.135g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
414.886g/mol
Monoisotopic Mass:
414.135g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  

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