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

C18H31ClNO4P — CID 10126584

IUPAC3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H31ClNO4P/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)
InChIKeyPCBMXZQDEQINJG-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.74
Rot. Bonds14

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

3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10126584) has the molecular formula C18H31ClNO4P and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10126584
Molecular FormulaC18H31ClNO4P
Molecular Weight391.88 g/mol
Exact Mass391.17
IUPAC Name3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H31ClNO4P/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)
InChIKeyPCBMXZQDEQINJG-UHFFFAOYSA-N
XLogP4.74
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10126584) is 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is PCBMXZQDEQINJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClNO4P/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-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 391.88 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10126584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).