benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride

C18H23Cl2INO3P — CID 67741771

IUPACbenzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(I)c(Cl)c1.Cl
InChIInChI=1S/C18H22ClINO3P.ClH/c1-13(15-7-8-18(20)17(19)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24);1H/t13?,16-;/m0./s1
InChIKeyAVZPJFPCXVEVPY-GPPWNDLUSA-N
MW530.17 g/mol
LogP4.85
Rot. Bonds8

About benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride

benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride (PubChem CID 67741771) has the molecular formula C18H23Cl2INO3P and a molecular weight of 530.17 g/mol. Its IUPAC name is benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
PubChem CID67741771
Molecular FormulaC18H23Cl2INO3P
Molecular Weight530.17 g/mol
Exact Mass528.98
IUPAC Namebenzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
SMILESCC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(I)c(Cl)c1.Cl
InChIInChI=1S/C18H22ClINO3P.ClH/c1-13(15-7-8-18(20)17(19)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24);1H/t13?,16-;/m0./s1
InChIKeyAVZPJFPCXVEVPY-GPPWNDLUSA-N
XLogP4.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.17
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
benzyl-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658110
benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658127
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362
[(2S)-3-[1-[3-(3-amino-1,2,4-oxadiazol-5-yl)phenyl]ethylamino]-2-hydroxypropyl]-benzylphosphinic acid
CID 67566538
benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18981790
cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 19430126
benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
CID 19430085
N-[1-(3-chloro-4-iodophenyl)-2-phenylethyl]propan-1-amine
CID 103214524
1-[benzyl(ethoxy)phosphoryl]-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 67741843
(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol
CID 67741844

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride?
The IUPAC name of benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride (CID 67741771) is benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride.
What is the SMILES notation for benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride?
The canonical SMILES for benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride is CC(NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(I)c(Cl)c1.Cl.
What is the InChIKey of benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride?
The InChIKey is AVZPJFPCXVEVPY-GPPWNDLUSA-N. The full InChI is InChI=1S/C18H22ClINO3P.ClH/c1-13(15-7-8-18(20)17(19)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24);1H/t13?,16-;/m0./s1.
What are the key properties of benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride?
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride has a molecular weight of 530.17 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride is sourced from PubChem (CID 67741771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).