N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine

C22H31N2O2P — CID 25358059

About N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine

N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine (PubChem CID 25358059) has the molecular formula C22H31N2O2P and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine.

Molecular Properties

• Compound Name: N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine
• PubChem CID: 25358059
• Molecular Formula: C22H31N2O2P
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.21
• IUPAC Name: N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)(NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H31N2O2P/c1-17(2)21-12-11-18(3)14-22(21)26-27(25,20-9-5-4-6-10-20)24-16-19-8-7-13-23-15-19/h4-10,13,15,17-18,21-22H,11-12,14,16H2,1-3H3,(H,24,25)/t18-,21-,22+,27-/m1/s1
• InChIKey: ZAZVYWABHTXZML-RISAILHGSA-N
• XLogP: 5.17
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine?

The IUPAC name of N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine (CID 25358059) is N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine.

What is the SMILES notation for N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine?

The canonical SMILES for N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)(NCc1cccnc1)c1ccccc1.

What is the InChIKey of N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine?

The InChIKey is ZAZVYWABHTXZML-RISAILHGSA-N. The full InChI is InChI=1S/C22H31N2O2P/c1-17(2)21-12-11-18(3)14-22(21)26-27(25,20-9-5-4-6-10-20)24-16-19-8-7-13-23-15-19/h4-10,13,15,17-18,21-22H,11-12,14,16H2,1-3H3,(H,24,25)/t18-,21-,22+,27-/m1/s1.

What are the key properties of N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine?

N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine has a molecular weight of 386.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 25358059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).