3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid

C20H36NO4P — CID 10309462

IUPAC3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIInChI=1S/C20H36NO4P/c1-4-5-6-7-8-9-12-25-20-17(2)14-19(15-18(20)3)16-21-11-10-13-26(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyYIZUZSSLYPDFOC-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.70
Rot. Bonds14

About 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid

3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10309462) has the molecular formula C20H36NO4P and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10309462
Molecular FormulaC20H36NO4P
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIInChI=1S/C20H36NO4P/c1-4-5-6-7-8-9-12-25-20-17(2)14-19(15-18(20)3)16-21-11-10-13-26(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyYIZUZSSLYPDFOC-UHFFFAOYSA-N
XLogP4.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-Methyl-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10150372
[3-(4-Nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10172546
[3-(3-Fluoro-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10193915
[3-(3-Bromo-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10310253
[3-(3-Ethoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10126736
[3-(4-Octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10172354
[3-(3-Methoxy-5-methyl-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10173002
[3-(3-Methoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10287343
2-{[5-(Mesityloxy)pentyl]amino}ethanol
CID 2249855
[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]phosphonic acid;hydrochloride
CID 49797577
[1-Amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid
CID 127051959
[(R)-(4-methoxyphenyl)-[[(1S)-1-phenylethyl]amino]methyl]phosphonic acid;hydrochloride
CID 49797576

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10309462) is 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C.
What is the InChIKey of 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is YIZUZSSLYPDFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO4P/c1-4-5-6-7-8-9-12-25-20-17(2)14-19(15-18(20)3)16-21-11-10-13-26(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 385.49 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10309462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).