benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

C20H28NO5P — CID 18981790

IUPACbenzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCOc1ccc(OC)c(C(C)NCC(O)CP(=O)(O)Cc2ccccc2)c1
InChIInChI=1S/C20H28NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h4-11,15,17,21-22H,12-14H2,1-3H3,(H,23,24)
InChIKeyNAOLGPMUMLJCMF-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.19
Rot. Bonds10

About benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (PubChem CID 18981790) has the molecular formula C20H28NO5P and a molecular weight of 393.42 g/mol. Its IUPAC name is benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
PubChem CID18981790
Molecular FormulaC20H28NO5P
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Namebenzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCOc1ccc(OC)c(C(C)NCC(O)CP(=O)(O)Cc2ccccc2)c1
InChIInChI=1S/C20H28NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h4-11,15,17,21-22H,12-14H2,1-3H3,(H,23,24)
InChIKeyNAOLGPMUMLJCMF-UHFFFAOYSA-N
XLogP3.19
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 67741808
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
1-[1-(2,5-dimethoxyphenyl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904967
3-[1-(2,5-dimethoxyphenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778618
2-anilino-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691812
(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol
CID 67741844
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
N-[(3-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
CID 43224440
1-(2,4-difluorophenyl)-2-[1-(2,5-dimethoxyphenyl)ethylamino]ethanol
CID 110897338
3-[1-(2,5-dimethoxyphenyl)ethylamino]propanamide
CID 43400395
N-[1-(2,5-dimethoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 85019951

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (CID 18981790) is benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is COc1ccc(OC)c(C(C)NCC(O)CP(=O)(O)Cc2ccccc2)c1.
What is the InChIKey of benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is NAOLGPMUMLJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h4-11,15,17,21-22H,12-14H2,1-3H3,(H,23,24).
What are the key properties of benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 393.42 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 18981790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).