2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate

C13H28NO4P — CID 54281799

IUPAC2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
SMILESCNCCOP(=O)(O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-7-14-4/h10-14H,5-9H2,1-4H3,(H,15,16)
InChIKeyRRHKGOHZBOJOMC-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.80
Rot. Bonds7

About 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate

2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate (PubChem CID 54281799) has the molecular formula C13H28NO4P and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
PubChem CID54281799
Molecular FormulaC13H28NO4P
Molecular Weight293.34 g/mol
Exact Mass293.18
IUPAC Name2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
SMILESCNCCOP(=O)(O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-7-14-4/h10-14H,5-9H2,1-4H3,(H,15,16)
InChIKeyRRHKGOHZBOJOMC-UHFFFAOYSA-N
XLogP2.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
2-[hydroxy-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinothioyl]oxy-N,N-dimethylethanamine
CID 57320646
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116
[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
CID 11457094
3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate
CID 59058722
hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
N-(cyclopropylmethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanamine
CID 62572050
(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
CID 124667888
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate?
The IUPAC name of 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate (CID 54281799) is 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate.
What is the SMILES notation for 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate?
The canonical SMILES for 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate is CNCCOP(=O)(O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate?
The InChIKey is RRHKGOHZBOJOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-7-14-4/h10-14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate?
2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate has a molecular weight of 293.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate is sourced from PubChem (CID 54281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).