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113557-62-3 | 4-Benzazecine-6-methanol, 1,2,3,4,5,6-hexahydro-4-methyl-, (E)- (9CI)
CAS No: 113557-62-3 Catalog No: AG0008Z5 MDL No:
Product Description
Catalog Number:
AG0008Z5
Chemical Name:
4-Benzazecine-6-methanol, 1,2,3,4,5,6-hexahydro-4-methyl-, (E)- (9CI)
CAS Number:
113557-62-3
Molecular Formula:
C15H21NO
Molecular Weight:
231.3333
IUPAC Name:
(4-methyl-2,3,5,6-tetrahydro-1H-4-benzazecin-6-yl)methanol
InChI:
InChI=1S/C15H21NO/c1-16-10-4-7-14-5-2-3-6-15(14)9-8-13(11-16)12-17/h2-3,5-6,8-9,13,17H,4,7,10-12H2,1H3
InChI Key:
PQVBTYPRJGDKHP-UHFFFAOYSA-N
SMILES:
OCC1/C=C/c2ccccc2CCCN(C1)C
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.162g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.339g/mol
Monoisotopic Mass:
231.162g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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