3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid

C22H32NO3P — CID 10287365

IUPAC3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1
InChIInChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
InChIKeySHISURVONRMBAW-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.13
Rot. Bonds12

About 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid

3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 10287365) has the molecular formula C22H32NO3P and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid
PubChem CID10287365
Molecular FormulaC22H32NO3P
Molecular Weight389.48 g/mol
Exact Mass389.21
IUPAC Name3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1
InChIInChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26)
InChIKeySHISURVONRMBAW-UHFFFAOYSA-N
XLogP5.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-hexylphenyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid (CID 10287365) is 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid is CCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1.
What is the InChIKey of 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is SHISURVONRMBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO3P/c1-2-3-4-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)18-23-16-6-17-27(24,25)26/h8-15,23H,2-7,16-18H2,1H3,(H2,24,25,26).
What are the key properties of 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 389.48 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hexylphenyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 10287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).