3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate

C13H27NO4P- — CID 59058722

IUPAC3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate
SMILESCC1CCC(C(C)C)C(OP(=O)([O-])OCCCN)C1
InChIInChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-4-7-14/h10-13H,4-9,14H2,1-3H3,(H,15,16)/p-1
InChIKeyMJCAEQWYSSDWMF-UHFFFAOYSA-M
MW292.34 g/mol
LogP2.30
Rot. Bonds7

About 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate

3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate (PubChem CID 59058722) has the molecular formula C13H27NO4P- and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate.

Molecular Properties

Compound Name3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate
PubChem CID59058722
Molecular FormulaC13H27NO4P-
Molecular Weight292.34 g/mol
Exact Mass292.17
IUPAC Name3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate
SMILESCC1CCC(C(C)C)C(OP(=O)([O-])OCCCN)C1
InChIInChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-4-7-14/h10-13H,4-9,14H2,1-3H3,(H,15,16)/p-1
InChIKeyMJCAEQWYSSDWMF-UHFFFAOYSA-M
XLogP2.30
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
(5-methyl-2-propan-2-ylcyclohexyl) 5-amino-2-methylpentanoate
CID 104686009
2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
CID 54281799
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
CID 124667888
N-(3-aminopropyl)-N-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanamide
CID 43254214
[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
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate?
The IUPAC name of 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate (CID 59058722) is 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate.
What is the SMILES notation for 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate?
The canonical SMILES for 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate is CC1CCC(C(C)C)C(OP(=O)([O-])OCCCN)C1.
What is the InChIKey of 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate?
The InChIKey is MJCAEQWYSSDWMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28NO4P/c1-10(2)12-6-5-11(3)9-13(12)18-19(15,16)17-8-4-7-14/h10-13H,4-9,14H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate?
3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate has a molecular weight of 292.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate is sourced from PubChem (CID 59058722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).