(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine

C36H37NP2 — CID 12743567

IUPAC(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NP2/c1-31(32-17-7-2-8-18-32)37(27-29-38(33-19-9-3-10-20-33)34-21-11-4-12-22-34)28-30-39(35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,31H,27-30H2,1H3/t31-/m0/s1
InChIKeyZVNAHLJBPYKGBV-HKBQPEDESA-N
MW545.65 g/mol
LogP7.32
Rot. Bonds12

About (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine

(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine (PubChem CID 12743567) has the molecular formula C36H37NP2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine
PubChem CID12743567
Molecular FormulaC36H37NP2
Molecular Weight545.65 g/mol
Exact Mass545.24
IUPAC Name(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NP2/c1-31(32-17-7-2-8-18-32)37(27-29-38(33-19-9-3-10-20-33)34-21-11-4-12-22-34)28-30-39(35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,31H,27-30H2,1H3/t31-/m0/s1
InChIKeyZVNAHLJBPYKGBV-HKBQPEDESA-N
XLogP7.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine?
The IUPAC name of (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine (CID 12743567) is (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine.
What is the SMILES notation for (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine?
The canonical SMILES for (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine is C[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine?
The InChIKey is ZVNAHLJBPYKGBV-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37NP2/c1-31(32-17-7-2-8-18-32)37(27-29-38(33-19-9-3-10-20-33)34-21-11-4-12-22-34)28-30-39(35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,31H,27-30H2,1H3/t31-/m0/s1.
What are the key properties of (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine?
(1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine has a molecular weight of 545.65 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-bis(2-diphenylphosphanylethyl)-1-phenylethanamine is sourced from PubChem (CID 12743567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).