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68841-07-6 | HEXAHYDRO-2-[(3-METHOXYLPHENYL)METHYL]-1H-AZEPINE
CAS No: 68841-07-6 Catalog No: AG006GHV MDL No:
Product Description
Catalog Number:
AG006GHV
Chemical Name:
HEXAHYDRO-2-[(3-METHOXYLPHENYL)METHYL]-1H-AZEPINE
CAS Number:
68841-07-6
Molecular Formula:
C14H21NO
Molecular Weight:
219.3226
IUPAC Name:
2-[(3-methoxyphenyl)methyl]azepane
InChI:
InChI=1S/C14H21NO/c1-16-14-8-5-6-12(11-14)10-13-7-3-2-4-9-15-13/h5-6,8,11,13,15H,2-4,7,9-10H2,1H3
InChI Key:
OJEGIPFGVWEOGH-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)CC1CCCCCN1
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.162g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.328g/mol
Monoisotopic Mass:
219.162g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
21.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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