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

C20H36NO5P — CID 10173002

IUPAC3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C20H36NO5P/c1-4-5-6-7-8-9-12-26-20-17(2)14-18(15-19(20)25-3)16-21-11-10-13-27(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyLYZKFLGVDKUPAP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.40
Rot. Bonds15

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

3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10173002) has the molecular formula C20H36NO5P and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10173002
Molecular FormulaC20H36NO5P
Molecular Weight401.48 g/mol
Exact Mass401.23
IUPAC Name3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C20H36NO5P/c1-4-5-6-7-8-9-12-26-20-17(2)14-18(15-19(20)25-3)16-21-11-10-13-27(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyLYZKFLGVDKUPAP-UHFFFAOYSA-N
XLogP4.40
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.40
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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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
N-[3-(benzyloxy)-4-methoxybenzyl]-2-(2-methoxyphenyl)ethanamine
CID 2169010
2-{[3-Methoxy-4-(2-phenylethoxy)benzyl]amino}ethanol
CID 2980382
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
[3-(3-Ethoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10126736
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(4-Octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10172354
[3-(3-Chloro-5-methoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10173327

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10173002) is 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is LYZKFLGVDKUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO5P/c1-4-5-6-7-8-9-12-26-20-17(2)14-18(15-19(20)25-3)16-21-11-10-13-27(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 401.48 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10173002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).