[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid

C19H26NO4P — CID 139552200

IUPAC[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCCc1cccc(CN(CCO)Cc2cccc(CP(=O)(O)O)c2)c1
InChIInChI=1S/C19H26NO4P/c1-2-16-5-3-6-17(11-16)13-20(9-10-21)14-18-7-4-8-19(12-18)15-25(22,23)24/h3-8,11-12,21H,2,9-10,13-15H2,1H3,(H2,22,23,24)
InChIKeyYIUWEJSEERGMPN-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.92
Rot. Bonds9

About [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid

[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid (PubChem CID 139552200) has the molecular formula C19H26NO4P and a molecular weight of 363.39 g/mol. Its IUPAC name is [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid
PubChem CID139552200
Molecular FormulaC19H26NO4P
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCCc1cccc(CN(CCO)Cc2cccc(CP(=O)(O)O)c2)c1
InChIInChI=1S/C19H26NO4P/c1-2-16-5-3-6-17(11-16)13-20(9-10-21)14-18-7-4-8-19(12-18)15-25(22,23)24/h3-8,11-12,21H,2,9-10,13-15H2,1H3,(H2,22,23,24)
InChIKeyYIUWEJSEERGMPN-UHFFFAOYSA-N
XLogP2.92
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.92
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-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
CID 155789741
N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
CID 143170387
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
2-[ethyl-[(4-ethylphenyl)methyl]amino]ethanol
CID 62021239
(3-aminophenyl)methylphosphonic acid
CID 15930816
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]acetic acid
CID 92921049
butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane
CID 143170289
[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 88617789
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 143169976
N'-[(2,6-dichlorophenyl)methyl]-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 70827284

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid (CID 139552200) is [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid is CCc1cccc(CN(CCO)Cc2cccc(CP(=O)(O)O)c2)c1.
What is the InChIKey of [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is YIUWEJSEERGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO4P/c1-2-16-5-3-6-17(11-16)13-20(9-10-21)14-18-7-4-8-19(12-18)15-25(22,23)24/h3-8,11-12,21H,2,9-10,13-15H2,1H3,(H2,22,23,24).
What are the key properties of [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid?
[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 363.39 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 139552200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).