N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine

C41H46NOP — CID 71040157

About N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine

N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine (PubChem CID 71040157) has the molecular formula C41H46NOP and a molecular weight of 599.80 g/mol. Its IUPAC name is N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
• PubChem CID: 71040157
• Molecular Formula: C41H46NOP
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.33
• IUPAC Name: N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
• SMILES: CCC(C)(Pc1c(C)cccc1CN(Cc1ccccc1)Cc1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
• InChI: InChI=1S/C41H46NOP/c1-6-41(5,38-26-31(2)25-33(4)39(38)43-30-36-22-14-9-15-23-36)44-40-32(3)17-16-24-37(40)29-42(27-34-18-10-7-11-19-34)28-35-20-12-8-13-21-35/h7-26,44H,6,27-30H2,1-5H3
• InChIKey: LPVJGKJMYJWBQK-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?

The IUPAC name of N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine (CID 71040157) is N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine is CCC(C)(Pc1c(C)cccc1CN(Cc1ccccc1)Cc1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1.

What is the InChIKey of N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?

The InChIKey is LPVJGKJMYJWBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46NOP/c1-6-41(5,38-26-31(2)25-33(4)39(38)43-30-36-22-14-9-15-23-36)44-40-32(3)17-16-24-37(40)29-42(27-34-18-10-7-11-19-34)28-35-20-12-8-13-21-35/h7-26,44H,6,27-30H2,1-5H3.

What are the key properties of N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine?

N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine has a molecular weight of 599.80 g/mol, XLogP of 10.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 71040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).