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

C19H34NO5P — CID 10287343

IUPAC3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H34NO5P/c1-3-4-5-6-7-8-13-25-18-11-10-17(15-19(18)24-2)16-20-12-9-14-26(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyAXAGGQQXMQHIFF-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.09
Rot. Bonds15

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

3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10287343) has the molecular formula C19H34NO5P and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10287343
Molecular FormulaC19H34NO5P
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H34NO5P/c1-3-4-5-6-7-8-13-25-18-11-10-17(15-19(18)24-2)16-20-12-9-14-26(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyAXAGGQQXMQHIFF-UHFFFAOYSA-N
XLogP4.09
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.09
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'}

Analyze 3-[(3-methoxy-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

N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54849213
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10287343) is 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is AXAGGQQXMQHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO5P/c1-3-4-5-6-7-8-13-25-18-11-10-17(15-19(18)24-2)16-20-12-9-14-26(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 387.46 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10287343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).