3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid

C19H33BrNO5P — CID 10127776

IUPAC3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H33BrNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24)
InChIKeyWECRLAZSZWCWDE-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.85
Rot. Bonds15

About 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid

3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10127776) has the molecular formula C19H33BrNO5P and a molecular weight of 466.35 g/mol. Its IUPAC name is 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10127776
Molecular FormulaC19H33BrNO5P
Molecular Weight466.35 g/mol
Exact Mass465.13
IUPAC Name3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H33BrNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24)
InChIKeyWECRLAZSZWCWDE-UHFFFAOYSA-N
XLogP4.85
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10127776) is 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is WECRLAZSZWCWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BrNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 466.35 g/mol, XLogP of 4.85, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10127776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).