[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid

C23H30N2O6P2 — CID 57285241

IUPAC[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid
SMILESCCCc1cc(NCCCCOP(=O)(O)c2cccc3c(P(=O)(O)O)cccc23)ccc1N
InChIInChI=1S/C23H30N2O6P2/c1-2-7-17-16-18(12-13-21(17)24)25-14-3-4-15-31-33(29,30)23-11-6-8-19-20(23)9-5-10-22(19)32(26,27)28/h5-6,8-13,16,25H,2-4,7,14-15,24H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyBXNKQWQYZDLQOJ-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.90
Rot. Bonds11

About [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid

[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid (PubChem CID 57285241) has the molecular formula C23H30N2O6P2 and a molecular weight of 492.45 g/mol. Its IUPAC name is [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid
PubChem CID57285241
Molecular FormulaC23H30N2O6P2
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid
SMILESCCCc1cc(NCCCCOP(=O)(O)c2cccc3c(P(=O)(O)O)cccc23)ccc1N
InChIInChI=1S/C23H30N2O6P2/c1-2-7-17-16-18(12-13-21(17)24)25-14-3-4-15-31-33(29,30)23-11-6-8-19-20(23)9-5-10-22(19)32(26,27)28/h5-6,8-13,16,25H,2-4,7,14-15,24H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyBXNKQWQYZDLQOJ-UHFFFAOYSA-N
XLogP3.90
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-ethoxyethyl)-2-propylbenzene-1,4-diamine
CID 57203096
2-[4-amino-3-(2-methoxyethyl)anilino]ethanol
CID 57193962
2-(4-amino-3-propylanilino)acetamide
CID 57173900
4-N-methyl-2-propylbenzene-1,4-diamine
CID 141261485
2-[2-amino-5-(ethylamino)phenyl]ethanol
CID 70494826
4-N,2-diethylbenzene-1,4-diamine
CID 69192870
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
1-(4-amino-3-propylanilino)ethanol
CID 57033695
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
(2-aminophenyl)phosphonic acid;butane
CID 90117924
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid?
The IUPAC name of [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid (CID 57285241) is [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid.
What is the SMILES notation for [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid?
The canonical SMILES for [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid is CCCc1cc(NCCCCOP(=O)(O)c2cccc3c(P(=O)(O)O)cccc23)ccc1N.
What is the InChIKey of [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid?
The InChIKey is BXNKQWQYZDLQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6P2/c1-2-7-17-16-18(12-13-21(17)24)25-14-3-4-15-31-33(29,30)23-11-6-8-19-20(23)9-5-10-22(19)32(26,27)28/h5-6,8-13,16,25H,2-4,7,14-15,24H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid?
[5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid has a molecular weight of 492.45 g/mol, XLogP of 3.90, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-amino-3-propylanilino)butoxy-hydroxyphosphoryl]naphthalen-1-yl]phosphonic acid is sourced from PubChem (CID 57285241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).