benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid

C18H22Cl2NO4P — CID 18658127

IUPACbenzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
SMILESO=P(O)(Cc1ccccc1)C[C@@H](O)CNCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2NO4P/c19-16-7-6-14(8-17(16)20)18(23)10-21-9-15(22)12-26(24,25)11-13-4-2-1-3-5-13/h1-8,15,18,21-23H,9-12H2,(H,24,25)/t15-,18?/m0/s1
InChIKeyCYNRMRPCCGSPBK-BUSXIPJBSA-N
MW418.26 g/mol
LogP3.45
Rot. Bonds9

About benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid

benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid (PubChem CID 18658127) has the molecular formula C18H22Cl2NO4P and a molecular weight of 418.26 g/mol. Its IUPAC name is benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
PubChem CID18658127
Molecular FormulaC18H22Cl2NO4P
Molecular Weight418.26 g/mol
Exact Mass417.07
IUPAC Namebenzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
SMILESO=P(O)(Cc1ccccc1)C[C@@H](O)CNCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2NO4P/c19-16-7-6-14(8-17(16)20)18(23)10-21-9-15(22)12-26(24,25)11-13-4-2-1-3-5-13/h1-8,15,18,21-23H,9-12H2,(H,24,25)/t15-,18?/m0/s1
InChIKeyCYNRMRPCCGSPBK-BUSXIPJBSA-N
XLogP3.45
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658110
benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride
CID 67764497
(4-chlorophenyl)methyl-[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]phosphinic acid
CID 19430123
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
CID 19430085
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid (CID 18658127) is benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid is O=P(O)(Cc1ccccc1)C[C@@H](O)CNCC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is CYNRMRPCCGSPBK-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H22Cl2NO4P/c19-16-7-6-14(8-17(16)20)18(23)10-21-9-15(22)12-26(24,25)11-13-4-2-1-3-5-13/h1-8,15,18,21-23H,9-12H2,(H,24,25)/t15-,18?/m0/s1.
What are the key properties of benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid?
benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 418.26 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 18658127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).