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

C53H61Cl5N4O5 — CID 157111895

IUPAC4-[[(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
SMILESC[C@@H](CO)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.C[C@@H](COC1CCCCO1)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C29H34Cl2N2O3.C24H26Cl2N2O2.ClH/c1-21(20-36-29-9-5-6-16-35-29)33(18-22-7-3-2-4-8-22)19-28(23-10-12-24(30)13-11-23)32-27-15-14-25(34)17-26(27)31;1-17(16-29)28(14-18-5-3-2-4-6-18)15-24(19-7-9-20(25)10-8-19)27-23-12-11-21(30)13-22(23)26;/h2-4,7-8,10-15,17,21,28-29,32,34H,5-6,9,16,18-20H2,1H3;2-13,17,24,27,29-30H,14-16H2,1H3;1H/t21-,28-,29?;17-,24-;/m00./s1
InChIKeyUUHOZYCYEHFXFH-XAJYUBFDSA-N
MW1011.36 g/mol
LogP13.44
Rot. Bonds20

About 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

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 (PubChem CID 157111895) has the molecular formula C53H61Cl5N4O5 and a molecular weight of 1011.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID157111895
Molecular FormulaC53H61Cl5N4O5
Molecular Weight1011.36 g/mol
Exact Mass1008.31
IUPAC Name4-[[(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
SMILESC[C@@H](CO)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.C[C@@H](COC1CCCCO1)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C29H34Cl2N2O3.C24H26Cl2N2O2.ClH/c1-21(20-36-29-9-5-6-16-35-29)33(18-22-7-3-2-4-8-22)19-28(23-10-12-24(30)13-11-23)32-27-15-14-25(34)17-26(27)31;1-17(16-29)28(14-18-5-3-2-4-6-18)15-24(19-7-9-20(25)10-8-19)27-23-12-11-21(30)13-22(23)26;/h2-4,7-8,10-15,17,21,28-29,32,34H,5-6,9,16,18-20H2,1H3;2-13,17,24,27,29-30H,14-16H2,1H3;1H/t21-,28-,29?;17-,24-;/m00./s1
InChIKeyUUHOZYCYEHFXFH-XAJYUBFDSA-N
XLogP13.44
TPSA109.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.36
LogP ≤ 513.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CO)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.C[C@@H](COC1CCCCO1)N(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is UUHOZYCYEHFXFH-XAJYUBFDSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3.C24H26Cl2N2O2.ClH/c1-21(20-36-29-9-5-6-16-35-29)33(18-22-7-3-2-4-8-22)19-28(23-10-12-24(30)13-11-23)32-27-15-14-25(34)17-26(27)31;1-17(16-29)28(14-18-5-3-2-4-6-18)15-24(19-7-9-20(25)10-8-19)27-23-12-11-21(30)13-22(23)26;/h2-4,7-8,10-15,17,21,28-29,32,34H,5-6,9,16,18-20H2,1H3;2-13,17,24,27,29-30H,14-16H2,1H3;1H/t21-,28-,29?;17-,24-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1011.36 g/mol, XLogP of 13.44, 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-[(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 is sourced from PubChem (CID 157111895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).