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

C19H34NO4P — CID 10287092

IUPAC3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCCCOCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-14-24-17-19-11-9-18(10-12-19)16-20-13-8-15-25(21,22)23/h9-12,20H,2-8,13-17H2,1H3,(H2,21,22,23)
InChIKeyOPORCTNASSCNSE-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.22
Rot. Bonds15

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

3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 10287092) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID10287092
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCCCOCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-14-24-17-19-11-9-18(10-12-19)16-20-13-8-15-25(21,22)23/h9-12,20H,2-8,13-17H2,1H3,(H2,21,22,23)
InChIKeyOPORCTNASSCNSE-UHFFFAOYSA-N
XLogP4.22
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.22
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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Related Compounds

3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
3-[(4-nonanoylphenyl)methylamino]propylphosphonic acid
CID 10172513
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
N-[[4-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63492309
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
4-(hexoxymethyl)phenol
CID 14816980
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
1-[4-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62457147
4-[(nonadecylamino)methyl]phenol
CID 70039599
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid (CID 10287092) is 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid is CCCCCCCCOCc1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is OPORCTNASSCNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-14-24-17-19-11-9-18(10-12-19)16-20-13-8-15-25(21,22)23/h9-12,20H,2-8,13-17H2,1H3,(H2,21,22,23).
What are the key properties of 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 4.22, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 10287092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).