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

C31H40NO2P — CID 139084386

IUPAC(1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40NO2P/c1-23(2)29-21-20-24(3)22-30(29)34-35(33,28-18-12-7-13-19-28)31(27-16-10-6-11-17-27)32-25(4)26-14-8-5-9-15-26/h5-19,23-25,29-32H,20-22H2,1-4H3/t24-,25-,29+,30-,31+,35+/m1/s1
InChIKeyPRUZPORJHVUJKL-KLDHMRDTSA-N
MW489.64 g/mol
LogP8.12
Rot. Bonds9

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

(1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine (PubChem CID 139084386) has the molecular formula C31H40NO2P and a molecular weight of 489.64 g/mol. Its IUPAC name is (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine
PubChem CID139084386
Molecular FormulaC31H40NO2P
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name(1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40NO2P/c1-23(2)29-21-20-24(3)22-30(29)34-35(33,28-18-12-7-13-19-28)31(27-16-10-6-11-17-27)32-25(4)26-14-8-5-9-15-26/h5-19,23-25,29-32H,20-22H2,1-4H3/t24-,25-,29+,30-,31+,35+/m1/s1
InChIKeyPRUZPORJHVUJKL-KLDHMRDTSA-N
XLogP8.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 58.12
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 (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine (CID 139084386) is (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](N[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine?
The InChIKey is PRUZPORJHVUJKL-KLDHMRDTSA-N. The full InChI is InChI=1S/C31H40NO2P/c1-23(2)29-21-20-24(3)22-30(29)34-35(33,28-18-12-7-13-19-28)31(27-16-10-6-11-17-27)32-25(4)26-14-8-5-9-15-26/h5-19,23-25,29-32H,20-22H2,1-4H3/t24-,25-,29+,30-,31+,35+/m1/s1.
What are the key properties of (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine?
(1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine has a molecular weight of 489.64 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(S)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-phenylmethyl]-1-phenylethanamine is sourced from PubChem (CID 139084386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).