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

C18H31BrNO4P — CID 10310253

IUPAC3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIInChI=1S/C18H31BrNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
InChIKeySQBXAXYMXPCNON-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.85
Rot. Bonds14

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

3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10310253) has the molecular formula C18H31BrNO4P and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10310253
Molecular FormulaC18H31BrNO4P
Molecular Weight436.33 g/mol
Exact Mass435.12
IUPAC Name3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIInChI=1S/C18H31BrNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
InChIKeySQBXAXYMXPCNON-UHFFFAOYSA-N
XLogP4.85
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.85
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-bromo-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-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-(3,5-Dimethyl-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10309462
[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(4-Octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10172354
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Bromo-4-heptyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10288370
[3-(3,5-Dibromo-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10289318

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10310253) is 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is SQBXAXYMXPCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23).
What are the key properties of 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 436.33 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10310253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).