N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine

C37H38N2O2P2 — CID 71466942

IUPACN-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine
SMILESO=P(c1ccccc1)(c1ccccc1)N(CCc1ccccc1)C[C@@H]1CCCN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N2O2P2/c40-42(34-20-8-2-9-21-34,35-22-10-3-11-23-35)38(30-28-32-17-6-1-7-18-32)31-33-19-16-29-39(33)43(41,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-15,17-18,20-27,33H,16,19,28-31H2/t33-/m0/s1
InChIKeyAPRPMGSPBXPYIS-XIFFEERXSA-N
MW604.67 g/mol
LogP6.85
Rot. Bonds11

About N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine

N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine (PubChem CID 71466942) has the molecular formula C37H38N2O2P2 and a molecular weight of 604.67 g/mol. Its IUPAC name is N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine
PubChem CID71466942
Molecular FormulaC37H38N2O2P2
Molecular Weight604.67 g/mol
Exact Mass604.24
IUPAC NameN-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine
SMILESO=P(c1ccccc1)(c1ccccc1)N(CCc1ccccc1)C[C@@H]1CCCN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N2O2P2/c40-42(34-20-8-2-9-21-34,35-22-10-3-11-23-35)38(30-28-32-17-6-1-7-18-32)31-33-19-16-29-39(33)43(41,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-15,17-18,20-27,33H,16,19,28-31H2/t33-/m0/s1
InChIKeyAPRPMGSPBXPYIS-XIFFEERXSA-N
XLogP6.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1-diphenylphosphoryl-2-phenylpiperidin-3-yl]methanol
CID 134970001
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
2-[(2R)-1-[methyl(2-phenylethyl)sulfamoyl]pyrrolidin-2-yl]acetic acid
CID 166267257
N-benzyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 78942574
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
2-[(2R)-2-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554333
N-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 129043902
2-amino-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285133
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 55038005
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine?
The IUPAC name of N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine (CID 71466942) is N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine?
The canonical SMILES for N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine is O=P(c1ccccc1)(c1ccccc1)N(CCc1ccccc1)C[C@@H]1CCCN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine?
The InChIKey is APRPMGSPBXPYIS-XIFFEERXSA-N. The full InChI is InChI=1S/C37H38N2O2P2/c40-42(34-20-8-2-9-21-34,35-22-10-3-11-23-35)38(30-28-32-17-6-1-7-18-32)31-33-19-16-29-39(33)43(41,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-15,17-18,20-27,33H,16,19,28-31H2/t33-/m0/s1.
What are the key properties of N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine?
N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine has a molecular weight of 604.67 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 71466942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).