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

C32H42NO3P — CID 132583531

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

(1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine (PubChem CID 132583531) has the molecular formula C32H42NO3P and a molecular weight of 519.67 g/mol. Its IUPAC name is (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine.

Molecular Properties

• Compound Name: (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine
• PubChem CID: 132583531
• Molecular Formula: C32H42NO3P
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.29
• IUPAC Name: (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine
• SMILES: COc1ccc([C@@H](N[C@H](C)c2ccccc2)P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C32H42NO3P/c1-23(2)30-21-16-24(3)22-31(30)36-37(34,29-14-10-7-11-15-29)32(27-17-19-28(35-5)20-18-27)33-25(4)26-12-8-6-9-13-26/h6-15,17-20,23-25,30-33H,16,21-22H2,1-5H3/t24-,25-,30+,31-,32+,37?/m1/s1
• InChIKey: IWOFDOJPKSZRPN-HYQPRBJBSA-N
• XLogP: 8.13
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine?

The IUPAC name of (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine (CID 132583531) is (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine.

What is the SMILES notation for (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine?

The canonical SMILES for (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine is COc1ccc([C@@H](N[C@H](C)c2ccccc2)P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1.

What is the InChIKey of (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine?

The InChIKey is IWOFDOJPKSZRPN-HYQPRBJBSA-N. The full InChI is InChI=1S/C32H42NO3P/c1-23(2)30-21-16-24(3)22-31(30)36-37(34,29-14-10-7-11-15-29)32(27-17-19-28(35-5)20-18-27)33-25(4)26-12-8-6-9-13-26/h6-15,17-20,23-25,30-33H,16,21-22H2,1-5H3/t24-,25-,30+,31-,32+,37?/m1/s1.

What are the key properties of (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine?

(1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine has a molecular weight of 519.67 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(S)-(4-methoxyphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methyl]-1-phenylethanamine is sourced from PubChem (CID 132583531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).