4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol

C19H23I2NO2 — CID 76970364

IUPAC4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol
SMILESC[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3/t12-,13-,18-/m1/s1
InChIKeyRFIXURDMUINBMD-SNUQEOBHSA-N
MW551.21 g/mol
LogP4.63
Rot. Bonds7

About 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol

4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol (PubChem CID 76970364) has the molecular formula C19H23I2NO2 and a molecular weight of 551.21 g/mol. Its IUPAC name is 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol
PubChem CID76970364
Molecular FormulaC19H23I2NO2
Molecular Weight551.21 g/mol
Exact Mass550.98
IUPAC Name4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol
SMILESC[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3/t12-,13-,18-/m1/s1
InChIKeyRFIXURDMUINBMD-SNUQEOBHSA-N
XLogP4.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.21
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2-methylphenol
CID 110186079
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
2,6-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 43085015
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol
CID 69267913
(2R)-2-(4-phenylbutan-2-ylamino)butan-1-ol
CID 103922671
4-methyl-2-[1-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 43504749
N-(4-methylsulfanylbutan-2-yl)-4-phenylbutan-2-amine
CID 115639050
N-(4-phenylbutan-2-yl)pent-4-yn-2-amine
CID 115664215
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol (CID 76970364) is 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol is C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol?
The InChIKey is RFIXURDMUINBMD-SNUQEOBHSA-N. The full InChI is InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3/t12-,13-,18-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol?
4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol has a molecular weight of 551.21 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-2,6-diiodophenol is sourced from PubChem (CID 76970364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).