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CAS 156755-37-2

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Also known as: 156755-37-2, (r)-(4-(benzyloxy)-3-(3-(diisopropylamino)-1-phenylpropyl)phenyl)methanol, [3-[(1r)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol, Schembl596859, Bcp08222, Cs-m1859

Molecular Formula

C₂₉H₃₇NO₂

Molecular Weight

431.6 g/mol

InChI Key

GVKBRMPULOEHLO-HHHXNRCGSA-N

1 2D Structure

CAS 156755-37-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol

2.1.2 InChI

InChI=1S/C29H37NO2/c1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24/h5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3/t27-/m1/s1

2.1.3 InChI Key

GVKBRMPULOEHLO-HHHXNRCGSA-N

2.1.4 Canonical SMILES

CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)OCC3=CC=CC=C3)C(C)C

2.1.5 Isomeric SMILES

CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)OCC3=CC=CC=C3)C(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156755-37-2

2. (r)-(4-(benzyloxy)-3-(3-(diisopropylamino)-1-phenylpropyl)phenyl)methanol

3. [3-[(1r)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol

4. Schembl596859

5. Bcp08222

6. Cs-m1859

7. Akos037650152

8. Cs-14364

9. O-des(2-methylpropan-1-one)-o-benzyl-fesoteridone

10. (r)-[4-benzyloxy-3-(3-diisopropylamino-1-phenyl Propyl)-phenyl]-methanol

11. (r)-[4-benzyloxy-3-(3-diisopropylamino-1-phenylpropyl)-phenyl]-methanol

12. Benzenemethanol,3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-

13. Benzenemethanol, 3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-;(r)-(4-(benzyloxy)-3-(3-(diisopropylamino)-1-phenylpropyl)phen

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₇NO₂
Molecular Weight	431.6 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	431.282429423 g/mol
Monoisotopic Mass	431.282429423 g/mol
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	487
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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