[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride

C18H23Cl3NO3P — CID 67764497

IUPAC[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride
SMILESCc1ccc(CP(=O)(O)C[C@@H](O)CNCc2ccc(Cl)c(Cl)c2)cc1.Cl
InChIInChI=1S/C18H22Cl2NO3P.ClH/c1-13-2-4-14(5-3-13)11-25(23,24)12-16(22)10-21-9-15-6-7-17(19)18(20)8-15;/h2-8,16,21-22H,9-12H2,1H3,(H,23,24);1H/t16-;/m0./s1
InChIKeyUIPYSMKVNQEVDC-NTISSMGPSA-N
MW438.72 g/mol
LogP4.64
Rot. Bonds8

About [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride

[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride (PubChem CID 67764497) has the molecular formula C18H23Cl3NO3P and a molecular weight of 438.72 g/mol. Its IUPAC name is [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride
PubChem CID67764497
Molecular FormulaC18H23Cl3NO3P
Molecular Weight438.72 g/mol
Exact Mass437.05
IUPAC Name[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride
SMILESCc1ccc(CP(=O)(O)C[C@@H](O)CNCc2ccc(Cl)c(Cl)c2)cc1.Cl
InChIInChI=1S/C18H22Cl2NO3P.ClH/c1-13-2-4-14(5-3-13)11-25(23,24)12-16(22)10-21-9-15-6-7-17(19)18(20)8-15;/h2-8,16,21-22H,9-12H2,1H3,(H,23,24);1H/t16-;/m0./s1
InChIKeyUIPYSMKVNQEVDC-NTISSMGPSA-N
XLogP4.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.72
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl-[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]phosphinic acid
CID 19430123
benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658127
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833
benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
benzyl-[(2R)-2-hydroxy-3-[(6-methoxy-3-pyridinyl)methylamino]propyl]phosphinic acid
CID 68889920
1-(3,4-dichloroanilino)-3-(4-methylphenyl)propan-2-ol
CID 102465163
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
[(2S)-2-[3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]cyclohexyl]methyl-hydroxy-oxophosphanium;hydrochloride
CID 67763768
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride?
The IUPAC name of [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride (CID 67764497) is [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride.
What is the SMILES notation for [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride?
The canonical SMILES for [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride is Cc1ccc(CP(=O)(O)C[C@@H](O)CNCc2ccc(Cl)c(Cl)c2)cc1.Cl.
What is the InChIKey of [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride?
The InChIKey is UIPYSMKVNQEVDC-NTISSMGPSA-N. The full InChI is InChI=1S/C18H22Cl2NO3P.ClH/c1-13-2-4-14(5-3-13)11-25(23,24)12-16(22)10-21-9-15-6-7-17(19)18(20)8-15;/h2-8,16,21-22H,9-12H2,1H3,(H,23,24);1H/t16-;/m0./s1.
What are the key properties of [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride?
[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride has a molecular weight of 438.72 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride is sourced from PubChem (CID 67764497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).