4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline

C24H34NO3P — CID 11864676

IUPAC4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
SMILESCCOc1ccc(N[P@@](=O)(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H34NO3P/c1-5-27-21-14-12-20(13-15-21)25-29(26,22-9-7-6-8-10-22)28-24-17-19(4)11-16-23(24)18(2)3/h6-10,12-15,18-19,23-24H,5,11,16-17H2,1-4H3,(H,25,26)/t19-,23+,24-,29-/m0/s1
InChIKeyIRXPWPJDQDPAQU-ZSOQJEKZSA-N
MW415.51 g/mol
LogP6.49
Rot. Bonds8

About 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline

4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline (PubChem CID 11864676) has the molecular formula C24H34NO3P and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
PubChem CID11864676
Molecular FormulaC24H34NO3P
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
SMILESCCOc1ccc(N[P@@](=O)(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H34NO3P/c1-5-27-21-14-12-20(13-15-21)25-29(26,22-9-7-6-8-10-22)28-24-17-19(4)11-16-23(24)18(2)3/h6-10,12-15,18-19,23-24H,5,11,16-17H2,1-4H3,(H,25,26)/t19-,23+,24-,29-/m0/s1
InChIKeyIRXPWPJDQDPAQU-ZSOQJEKZSA-N
XLogP6.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102
N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]pyridin-2-amine
CID 129470795
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
CID 46702321
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1,3-thiazol-2-amine
CID 11914617
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine
CID 25358059
1-methoxy-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702320

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline?
The IUPAC name of 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline (CID 11864676) is 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline?
The canonical SMILES for 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline is CCOc1ccc(N[P@@](=O)(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2)cc1.
What is the InChIKey of 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline?
The InChIKey is IRXPWPJDQDPAQU-ZSOQJEKZSA-N. The full InChI is InChI=1S/C24H34NO3P/c1-5-27-21-14-12-20(13-15-21)25-29(26,22-9-7-6-8-10-22)28-24-17-19(4)11-16-23(24)18(2)3/h6-10,12-15,18-19,23-24H,5,11,16-17H2,1-4H3,(H,25,26)/t19-,23+,24-,29-/m0/s1.
What are the key properties of 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline?
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline has a molecular weight of 415.51 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline is sourced from PubChem (CID 11864676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).