4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol

C51H56Cl2F2N4O5 — CID 159410577

IUPAC4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol
SMILESOCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1F)c1ccc(Cl)cc1.Oc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H32ClFN2O3.C23H24ClFN2O2/c29-23-11-9-22(10-12-23)27(31-26-14-13-24(33)18-25(26)30)20-32(19-21-6-2-1-3-7-21)15-17-35-28-8-4-5-16-34-28;24-19-8-6-18(7-9-19)23(26-22-11-10-20(29)14-21(22)25)16-27(12-13-28)15-17-4-2-1-3-5-17/h1-3,6-7,9-14,18,27-28,31,33H,4-5,8,15-17,19-20H2;1-11,14,23,26,28-29H,12-13,15-16H2/t27-,28?;23-/m00/s1
InChIKeyLONJKJVILHHECM-HRSLMLTDSA-N
MW913.93 g/mol
LogP11.22
Rot. Bonds20

About 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol (PubChem CID 159410577) has the molecular formula C51H56Cl2F2N4O5 and a molecular weight of 913.93 g/mol. Its IUPAC name is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol.

Molecular Properties

Compound Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol
PubChem CID159410577
Molecular FormulaC51H56Cl2F2N4O5
Molecular Weight913.93 g/mol
Exact Mass912.36
IUPAC Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol
SMILESOCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1F)c1ccc(Cl)cc1.Oc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H32ClFN2O3.C23H24ClFN2O2/c29-23-11-9-22(10-12-23)27(31-26-14-13-24(33)18-25(26)30)20-32(19-21-6-2-1-3-7-21)15-17-35-28-8-4-5-16-34-28;24-19-8-6-18(7-9-19)23(26-22-11-10-20(29)14-21(22)25)16-27(12-13-28)15-17-4-2-1-3-5-17/h1-3,6-7,9-14,18,27-28,31,33H,4-5,8,15-17,19-20H2;1-11,14,23,26,28-29H,12-13,15-16H2/t27-,28?;23-/m00/s1
InChIKeyLONJKJVILHHECM-HRSLMLTDSA-N
XLogP11.22
TPSA109.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.93
LogP ≤ 511.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol with MolForge

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Related Compounds

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
CID 159773188
4-[[(1R)-2-[benzyl-[(2S)-1-hydroxypropan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;4-[[(1R)-2-[benzyl-[(2S)-1-(oxan-2-yloxy)propan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;hydrochloride
CID 157111895
(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-phenylethanol
CID 59508792
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol
CID 141065141
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
2-[2-hydroxyethyl(methyl)amino]ethanol;2-[methyl-[2-[(2R)-oxan-2-yl]oxyethyl]amino]ethanol
CID 68855298
CID 161456953
CID 161456953
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol?
The IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol (CID 159410577) is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol.
What is the SMILES notation for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol?
The canonical SMILES for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol is OCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1F)c1ccc(Cl)cc1.Oc1ccc(N[C@@H](CN(CCOC2CCCCO2)Cc2ccccc2)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol?
The InChIKey is LONJKJVILHHECM-HRSLMLTDSA-N. The full InChI is InChI=1S/C28H32ClFN2O3.C23H24ClFN2O2/c29-23-11-9-22(10-12-23)27(31-26-14-13-24(33)18-25(26)30)20-32(19-21-6-2-1-3-7-21)15-17-35-28-8-4-5-16-34-28;24-19-8-6-18(7-9-19)23(26-22-11-10-20(29)14-21(22)25)16-27(12-13-28)15-17-4-2-1-3-5-17/h1-3,6-7,9-14,18,27-28,31,33H,4-5,8,15-17,19-20H2;1-11,14,23,26,28-29H,12-13,15-16H2/t27-,28?;23-/m00/s1.
What are the key properties of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol?
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol has a molecular weight of 913.93 g/mol, XLogP of 11.22, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol is sourced from PubChem (CID 159410577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).