(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine

C26H31N2P — CID 11047705

IUPAC(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine
SMILESCC(/C=N/N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C26H31N2P/c1-21(2)26(28-27-19-22(3)23-13-7-4-8-14-23)20-29(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21-22,26,28H,20H2,1-3H3/b27-19+/t22?,26-/m1/s1
InChIKeyNUHIBMJARFCWCQ-YPNQGOOPSA-N
MW402.52 g/mol
LogP5.52
Rot. Bonds9

About (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine

(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine (PubChem CID 11047705) has the molecular formula C26H31N2P and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine.

Molecular Properties

Compound Name(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine
PubChem CID11047705
Molecular FormulaC26H31N2P
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine
SMILESCC(/C=N/N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C26H31N2P/c1-21(2)26(28-27-19-22(3)23-13-7-4-8-14-23)20-29(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21-22,26,28H,20H2,1-3H3/b27-19+/t22?,26-/m1/s1
InChIKeyNUHIBMJARFCWCQ-YPNQGOOPSA-N
XLogP5.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine?
The IUPAC name of (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine (CID 11047705) is (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine.
What is the SMILES notation for (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine?
The canonical SMILES for (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine is CC(/C=N/N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine?
The InChIKey is NUHIBMJARFCWCQ-YPNQGOOPSA-N. The full InChI is InChI=1S/C26H31N2P/c1-21(2)26(28-27-19-22(3)23-13-7-4-8-14-23)20-29(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21-22,26,28H,20H2,1-3H3/b27-19+/t22?,26-/m1/s1.
What are the key properties of (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine?
(2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine has a molecular weight of 402.52 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-diphenylphosphanyl-3-methyl-N-[(E)-2-phenylpropylideneamino]butan-2-amine is sourced from PubChem (CID 11047705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).