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141515-08-4 | 1H-Azepine, 1,1'-(1,2-phenylene)bis[hexahydro-
CAS No: 141515-08-4 Catalog No: AG001GJG MDL No:
Product Description
Catalog Number:
AG001GJG
Chemical Name:
1H-Azepine, 1,1'-(1,2-phenylene)bis[hexahydro-
CAS Number:
141515-08-4
Molecular Formula:
C18H28N2
Molecular Weight:
272.4283
IUPAC Name:
1-[2-(azepan-1-yl)phenyl]azepane
InChI:
InChI=1S/C18H28N2/c1-2-8-14-19(13-7-1)17-11-5-6-12-18(17)20-15-9-3-4-10-16-20/h5-6,11-12H,1-4,7-10,13-16H2
InChI Key:
KOAIZHYMWOBGHF-UHFFFAOYSA-N
SMILES:
C1CCCCN(C1)c1ccccc1N1CCCCCC1
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.225g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.436g/mol
Monoisotopic Mass:
272.225g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
6.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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