[3-(butylamino)-3-methylbutyl] dihydrogen phosphate

C9H22NO4P — CID 58758792

IUPAC[3-(butylamino)-3-methylbutyl] dihydrogen phosphate
SMILESCCCCNC(C)(C)CCOP(=O)(O)O
InChIInChI=1S/C9H22NO4P/c1-4-5-7-10-9(2,3)6-8-14-15(11,12)13/h10H,4-8H2,1-3H3,(H2,11,12,13)
InChIKeyRFLIUQRJXKHIDJ-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.65
Rot. Bonds8

About [3-(butylamino)-3-methylbutyl] dihydrogen phosphate

[3-(butylamino)-3-methylbutyl] dihydrogen phosphate (PubChem CID 58758792) has the molecular formula C9H22NO4P and a molecular weight of 239.25 g/mol. Its IUPAC name is [3-(butylamino)-3-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(butylamino)-3-methylbutyl] dihydrogen phosphate
PubChem CID58758792
Molecular FormulaC9H22NO4P
Molecular Weight239.25 g/mol
Exact Mass239.13
IUPAC Name[3-(butylamino)-3-methylbutyl] dihydrogen phosphate
SMILESCCCCNC(C)(C)CCOP(=O)(O)O
InChIInChI=1S/C9H22NO4P/c1-4-5-7-10-9(2,3)6-8-14-15(11,12)13/h10H,4-8H2,1-3H3,(H2,11,12,13)
InChIKeyRFLIUQRJXKHIDJ-UHFFFAOYSA-N
XLogP1.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.65
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-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate
CID 89292193
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170843971
CID 170843971

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-3-methylbutyl] dihydrogen phosphate?
The IUPAC name of [3-(butylamino)-3-methylbutyl] dihydrogen phosphate (CID 58758792) is [3-(butylamino)-3-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [3-(butylamino)-3-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [3-(butylamino)-3-methylbutyl] dihydrogen phosphate is CCCCNC(C)(C)CCOP(=O)(O)O.
What is the InChIKey of [3-(butylamino)-3-methylbutyl] dihydrogen phosphate?
The InChIKey is RFLIUQRJXKHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO4P/c1-4-5-7-10-9(2,3)6-8-14-15(11,12)13/h10H,4-8H2,1-3H3,(H2,11,12,13).
What are the key properties of [3-(butylamino)-3-methylbutyl] dihydrogen phosphate?
[3-(butylamino)-3-methylbutyl] dihydrogen phosphate has a molecular weight of 239.25 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-3-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 58758792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).