(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine

C35H35NO2P2 — CID 101003824

IUPAC(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine
SMILESCOc1ccccc1P(O[C@@H](c1ccccc1)[C@@H](C)N(C)P(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H35NO2P2/c1-28(36(2)39(30-20-10-5-11-21-30)31-22-12-6-13-23-31)35(29-18-8-4-9-19-29)38-40(32-24-14-7-15-25-32)34-27-17-16-26-33(34)37-3/h4-28,35H,1-3H3/t28-,35-,40?/m1/s1
InChIKeyJXAYVRVBHGLNQQ-YYEJIOGFSA-N
MW563.62 g/mol
LogP7.17
Rot. Bonds11

About (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine

(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine (PubChem CID 101003824) has the molecular formula C35H35NO2P2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine
PubChem CID101003824
Molecular FormulaC35H35NO2P2
Molecular Weight563.62 g/mol
Exact Mass563.21
IUPAC Name(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine
SMILESCOc1ccccc1P(O[C@@H](c1ccccc1)[C@@H](C)N(C)P(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H35NO2P2/c1-28(36(2)39(30-20-10-5-11-21-30)31-22-12-6-13-23-31)35(29-18-8-4-9-19-29)38-40(32-24-14-7-15-25-32)34-27-17-16-26-33(34)37-3/h4-28,35H,1-3H3/t28-,35-,40?/m1/s1
InChIKeyJXAYVRVBHGLNQQ-YYEJIOGFSA-N
XLogP7.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
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 (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine?
The IUPAC name of (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine (CID 101003824) is (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine?
The canonical SMILES for (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine is COc1ccccc1P(O[C@@H](c1ccccc1)[C@@H](C)N(C)P(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine?
The InChIKey is JXAYVRVBHGLNQQ-YYEJIOGFSA-N. The full InChI is InChI=1S/C35H35NO2P2/c1-28(36(2)39(30-20-10-5-11-21-30)31-22-12-6-13-23-31)35(29-18-8-4-9-19-29)38-40(32-24-14-7-15-25-32)34-27-17-16-26-33(34)37-3/h4-28,35H,1-3H3/t28-,35-,40?/m1/s1.
What are the key properties of (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine?
(1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine has a molecular weight of 563.62 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N-diphenylphosphanyl-1-[(2-methoxyphenyl)-phenylphosphanyl]oxy-N-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 101003824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).