[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate

C8H19N2O5P — CID 89292193

IUPAC[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate
SMILESCC(C)(CCOP(=O)(O)O)NCCCN=O
InChIInChI=1S/C8H19N2O5P/c1-8(2,9-5-3-6-10-11)4-7-15-16(12,13)14/h9H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyLDOBOTNKMQXUAX-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.01
Rot. Bonds9

About [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate

[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate (PubChem CID 89292193) has the molecular formula C8H19N2O5P and a molecular weight of 254.22 g/mol. Its IUPAC name is [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate
PubChem CID89292193
Molecular FormulaC8H19N2O5P
Molecular Weight254.22 g/mol
Exact Mass254.10
IUPAC Name[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate
SMILESCC(C)(CCOP(=O)(O)O)NCCCN=O
InChIInChI=1S/C8H19N2O5P/c1-8(2,9-5-3-6-10-11)4-7-15-16(12,13)14/h9H,3-7H2,1-2H3,(H2,12,13,14)
InChIKeyLDOBOTNKMQXUAX-UHFFFAOYSA-N
XLogP1.01
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(butylamino)-3-methylbutyl] dihydrogen phosphate
CID 58758792
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
5-N-(3-aminopropyl)-2,5-dimethylhexane-2,5-diamine;phosphoric acid
CID 54606896
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
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
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate?
The IUPAC name of [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate (CID 89292193) is [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate.
What is the SMILES notation for [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate?
The canonical SMILES for [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate is CC(C)(CCOP(=O)(O)O)NCCCN=O.
What is the InChIKey of [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate?
The InChIKey is LDOBOTNKMQXUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O5P/c1-8(2,9-5-3-6-10-11)4-7-15-16(12,13)14/h9H,3-7H2,1-2H3,(H2,12,13,14).
What are the key properties of [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate?
[3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate has a molecular weight of 254.22 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(3-nitrosopropylamino)butyl] dihydrogen phosphate is sourced from PubChem (CID 89292193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).