2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane

C20H40NO3P — CID 3703917

IUPAC2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(OP(N)(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C20H40NO3P/c1-13(2)17-9-7-15(5)11-19(17)23-25(21,22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H2,21,22)
InChIKeyKAASKSVTHCKDCH-UHFFFAOYSA-N
MW373.52 g/mol
LogP6.01
Rot. Bonds6

About 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane

2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 3703917) has the molecular formula C20H40NO3P and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID3703917
Molecular FormulaC20H40NO3P
Molecular Weight373.52 g/mol
Exact Mass373.27
IUPAC Name2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(OP(N)(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C20H40NO3P/c1-13(2)17-9-7-15(5)11-19(17)23-25(21,22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H2,21,22)
InChIKeyKAASKSVTHCKDCH-UHFFFAOYSA-N
XLogP6.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane (CID 3703917) is 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane is CC1CCC(C(C)C)C(OP(N)(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is KAASKSVTHCKDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO3P/c1-13(2)17-9-7-15(5)11-19(17)23-25(21,22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H2,21,22).
What are the key properties of 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane?
2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 373.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]oxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 3703917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).