4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol

C18H23NO3 — CID 11779629

IUPAC4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol
SMILESC[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1
InChIKeyBMUKKTUHUDJSNZ-HBUWYVDXSA-N
MW301.39 g/mol
LogP2.87
Rot. Bonds7

About 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol

4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol (PubChem CID 11779629) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol
PubChem CID11779629
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol
SMILESC[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1
InChIKeyBMUKKTUHUDJSNZ-HBUWYVDXSA-N
XLogP2.87
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol (CID 11779629) is 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol is C[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol?
The InChIKey is BMUKKTUHUDJSNZ-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol?
4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol has a molecular weight of 301.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-1-phenoxypropan-2-yl]amino]propyl]phenol is sourced from PubChem (CID 11779629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).