[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid

C23H26NO4P — CID 4898785

IUPAC[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
SMILESCOc1cc(C(NCc2ccccc2)P(=O)(O)CCc2ccccc2)ccc1O
InChIInChI=1S/C23H26NO4P/c1-28-22-16-20(12-13-21(22)25)23(24-17-19-10-6-3-7-11-19)29(26,27)15-14-18-8-4-2-5-9-18/h2-13,16,23-25H,14-15,17H2,1H3,(H,26,27)
InChIKeyWIKUPNJYLDBPDR-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.70
Rot. Bonds9

About [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid

[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid (PubChem CID 4898785) has the molecular formula C23H26NO4P and a molecular weight of 411.44 g/mol. Its IUPAC name is [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid.

Molecular Properties

Compound Name[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
PubChem CID4898785
Molecular FormulaC23H26NO4P
Molecular Weight411.44 g/mol
Exact Mass411.16
IUPAC Name[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
SMILESCOc1cc(C(NCc2ccccc2)P(=O)(O)CCc2ccccc2)ccc1O
InChIInChI=1S/C23H26NO4P/c1-28-22-16-20(12-13-21(22)25)23(24-17-19-10-6-3-7-11-19)29(26,27)15-14-18-8-4-2-5-9-18/h2-13,16,23-25H,14-15,17H2,1H3,(H,26,27)
InChIKeyWIKUPNJYLDBPDR-UHFFFAOYSA-N
XLogP4.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
CID 42950558
2-methoxy-4-[1-(2-phenylethylamino)ethyl]phenol
CID 43194110
[(1S)-1-(benzylamino)-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949709
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
[(R)-(benzylamino)-phenylmethyl]-(hydroxymethyl)phosphinic acid
CID 950630
4-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-2-methoxyphenol
CID 107229768
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459
2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 43225616
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
CID 102366933
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344

Frequently Asked Questions

What is the IUPAC name of [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid?
The IUPAC name of [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid (CID 4898785) is [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid.
What is the SMILES notation for [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid?
The canonical SMILES for [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid is COc1cc(C(NCc2ccccc2)P(=O)(O)CCc2ccccc2)ccc1O.
What is the InChIKey of [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid?
The InChIKey is WIKUPNJYLDBPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO4P/c1-28-22-16-20(12-13-21(22)25)23(24-17-19-10-6-3-7-11-19)29(26,27)15-14-18-8-4-2-5-9-18/h2-13,16,23-25H,14-15,17H2,1H3,(H,26,27).
What are the key properties of [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid?
[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid has a molecular weight of 411.44 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 4898785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).