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815650-72-7 | 1H-1,4-Diazepine,hexahydro-1-(2-methylbenzoyl)-(9CI)
CAS No: 815650-72-7 Catalog No: AG00GR11 MDL No:
Product Description
Catalog Number:
AG00GR11
Chemical Name:
1H-1,4-Diazepine,hexahydro-1-(2-methylbenzoyl)-(9CI)
CAS Number:
815650-72-7
Molecular Formula:
C13H18N2O
Molecular Weight:
218.2948
IUPAC Name:
1,4-diazepan-1-yl-(2-methylphenyl)methanone
InChI:
InChI=1S/C13H18N2O/c1-11-5-2-3-6-12(11)13(16)15-9-4-7-14-8-10-15/h2-3,5-6,14H,4,7-10H2,1H3
InChI Key:
GYPQIIGVRMDLPN-UHFFFAOYSA-N
SMILES:
Cc1ccccc1C(=O)N1CCNCCC1
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.142g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.3g/mol
Monoisotopic Mass:
218.142g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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