4-(heptylamino)butyl-methoxyphosphinic acid

C12H28NO3P — CID 155661218

IUPAC4-(heptylamino)butyl-methoxyphosphinic acid
SMILESCCCCCCCNCCCCP(=O)(O)OC
InChIInChI=1S/C12H28NO3P/c1-3-4-5-6-7-10-13-11-8-9-12-17(14,15)16-2/h13H,3-12H2,1-2H3,(H,14,15)
InChIKeyDRNVAPQDCROEKL-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.16
Rot. Bonds12

About 4-(heptylamino)butyl-methoxyphosphinic acid

4-(heptylamino)butyl-methoxyphosphinic acid (PubChem CID 155661218) has the molecular formula C12H28NO3P and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(heptylamino)butyl-methoxyphosphinic acid.

Molecular Properties

Compound Name4-(heptylamino)butyl-methoxyphosphinic acid
PubChem CID155661218
Molecular FormulaC12H28NO3P
Molecular Weight265.33 g/mol
Exact Mass265.18
IUPAC Name4-(heptylamino)butyl-methoxyphosphinic acid
SMILESCCCCCCCNCCCCP(=O)(O)OC
InChIInChI=1S/C12H28NO3P/c1-3-4-5-6-7-10-13-11-8-9-12-17(14,15)16-2/h13H,3-12H2,1-2H3,(H,14,15)
InChIKeyDRNVAPQDCROEKL-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

methoxy-[5-(propylamino)pentyl]phosphinic acid
CID 155661203
decyl(methoxy)phosphinic acid
CID 54568982
6-(butylamino)hexyl-ethoxyphosphinic acid
CID 155661164
ethoxy-[3-(octylamino)propyl]phosphinic acid
CID 155661215
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
carbonic acid;N-hexylhexan-1-amine
CID 174995198
fluorooxy(octyl)phosphinic acid
CID 140648902
N-propylhexadecan-1-amine
CID 18792182
N-hexyltridecan-1-amine
CID 87659278
N,N'-diheptylhexane-1,6-diamine
CID 3028571
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375

Frequently Asked Questions

What is the IUPAC name of 4-(heptylamino)butyl-methoxyphosphinic acid?
The IUPAC name of 4-(heptylamino)butyl-methoxyphosphinic acid (CID 155661218) is 4-(heptylamino)butyl-methoxyphosphinic acid.
What is the SMILES notation for 4-(heptylamino)butyl-methoxyphosphinic acid?
The canonical SMILES for 4-(heptylamino)butyl-methoxyphosphinic acid is CCCCCCCNCCCCP(=O)(O)OC.
What is the InChIKey of 4-(heptylamino)butyl-methoxyphosphinic acid?
The InChIKey is DRNVAPQDCROEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO3P/c1-3-4-5-6-7-10-13-11-8-9-12-17(14,15)16-2/h13H,3-12H2,1-2H3,(H,14,15).
What are the key properties of 4-(heptylamino)butyl-methoxyphosphinic acid?
4-(heptylamino)butyl-methoxyphosphinic acid has a molecular weight of 265.33 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptylamino)butyl-methoxyphosphinic acid is sourced from PubChem (CID 155661218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).