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

C18H30Br2NO4P — CID 10289318

IUPAC3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIInChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
InChIKeyGCTZIVJBMHYJOP-UHFFFAOYSA-N
MW515.22 g/mol
LogP5.61
Rot. Bonds14

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

3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10289318) has the molecular formula C18H30Br2NO4P and a molecular weight of 515.22 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10289318
Molecular FormulaC18H30Br2NO4P
Molecular Weight515.22 g/mol
Exact Mass513.03
IUPAC Name3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIInChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
InChIKeyGCTZIVJBMHYJOP-UHFFFAOYSA-N
XLogP5.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.22
LogP ≤ 55.61
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'}

Analyze 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10289318) is 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is GCTZIVJBMHYJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Br2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24).
What are the key properties of 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 515.22 g/mol, XLogP of 5.61, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10289318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).