3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid

C21H32NO4P — CID 118469125

IUPAC3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
SMILESCCCCCCCOc1ccc(CNCCCP(=O)(O)O)c2ccccc12
InChIInChI=1S/C21H32NO4P/c1-2-3-4-5-8-15-26-21-13-12-18(19-10-6-7-11-20(19)21)17-22-14-9-16-27(23,24)25/h6-7,10-13,22H,2-5,8-9,14-17H2,1H3,(H2,23,24,25)
InChIKeyMNPSIAUMGSRTKN-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.85
Rot. Bonds13

About 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid

3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid (PubChem CID 118469125) has the molecular formula C21H32NO4P and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
PubChem CID118469125
Molecular FormulaC21H32NO4P
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
SMILESCCCCCCCOc1ccc(CNCCCP(=O)(O)O)c2ccccc12
InChIInChI=1S/C21H32NO4P/c1-2-3-4-5-8-15-26-21-13-12-18(19-10-6-7-11-20(19)21)17-22-14-9-16-27(23,24)25/h6-7,10-13,22H,2-5,8-9,14-17H2,1H3,(H2,23,24,25)
InChIKeyMNPSIAUMGSRTKN-UHFFFAOYSA-N
XLogP4.85
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.85
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

N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531924
N-[(4-dodecoxynaphthalen-1-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 67186944
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 154322233
1,4-didodecoxynaphthalene
CID 21304164
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327

Frequently Asked Questions

What is the IUPAC name of 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid (CID 118469125) is 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid is CCCCCCCOc1ccc(CNCCCP(=O)(O)O)c2ccccc12.
What is the InChIKey of 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid?
The InChIKey is MNPSIAUMGSRTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO4P/c1-2-3-4-5-8-15-26-21-13-12-18(19-10-6-7-11-20(19)21)17-22-14-9-16-27(23,24)25/h6-7,10-13,22H,2-5,8-9,14-17H2,1H3,(H2,23,24,25).
What are the key properties of 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid?
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid has a molecular weight of 393.46 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid is sourced from PubChem (CID 118469125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).