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

C19H33ClNO5P — CID 10173327

IUPAC3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H33ClNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24)
InChIKeyGBAYNJCGVHFQTM-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.75
Rot. Bonds15

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

3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10173327) has the molecular formula C19H33ClNO5P and a molecular weight of 421.90 g/mol. Its IUPAC name is 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10173327
Molecular FormulaC19H33ClNO5P
Molecular Weight421.90 g/mol
Exact Mass421.18
IUPAC Name3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIInChI=1S/C19H33ClNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24)
InChIKeyGBAYNJCGVHFQTM-UHFFFAOYSA-N
XLogP4.75
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.75
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

N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
6-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702314
5-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]pentan-1-ol
CID 62227458
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10173327) is 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC.
What is the InChIKey of 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is GBAYNJCGVHFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 421.90 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10173327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).