CAS 29144-31-8

1 2D Structure

CAS 29144-31-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde

2.1.2 InChI

InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3

2.1.3 InChI Key

XSOPBBOEINVWML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 51773-23-0

2. Einecs 249-471-6

3. Schembl8477000

4. Dtxsid40951749

5. (s)-3,4,5,6,7,8-hexahydro-1-((4-methoxyphenyl)methyl)(1h)-isoquinoline-2-carbaldehyde

6. Sb37456

7. (r)-1-(4-methoxy-benzyl)-3,4,5,6,7,8-hexahydro-1h-isoquinoline-2-carbaldehyde

8. 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1h-isoquinoline-2-carbaldehyde

9. 63477-91-8

10. Ft-0668851

11. (+)-1-(p-methoxybenzyl)-2-formyl-1,2,3,4,5,6,7,8-octahydroisoquinoline

12. 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline-2(1h)-carbaldehyde

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃NO₂
Molecular Weight	285.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	285.172878976 g/mol
Monoisotopic Mass	285.172878976 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1