N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine

C35H54NO4P — CID 3343548

About N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine

N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine (PubChem CID 3343548) has the molecular formula C35H54NO4P and a molecular weight of 583.79 g/mol. Its IUPAC name is N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine
• PubChem CID: 3343548
• Molecular Formula: C35H54NO4P
• Molecular Weight: 583.79 g/mol
• Exact Mass: 583.38
• IUPAC Name: N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine
• SMILES: COc1ccc(C(NCc2ccccc2)P(=O)(OC2CC(C)CCC2C(C)C)OC2CC(C)CCC2C(C)C)cc1
• InChI: InChI=1S/C35H54NO4P/c1-24(2)31-19-13-26(5)21-33(31)39-41(37,40-34-22-27(6)14-20-32(34)25(3)4)35(29-15-17-30(38-7)18-16-29)36-23-28-11-9-8-10-12-28/h8-12,15-18,24-27,31-36H,13-14,19-23H2,1-7H3
• InChIKey: MTRCMXSXBNSWIM-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.79
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine?

The IUPAC name of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine (CID 3343548) is N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine.

What is the SMILES notation for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine?

The canonical SMILES for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine is COc1ccc(C(NCc2ccccc2)P(=O)(OC2CC(C)CCC2C(C)C)OC2CC(C)CCC2C(C)C)cc1.

What is the InChIKey of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine?

The InChIKey is MTRCMXSXBNSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54NO4P/c1-24(2)31-19-13-26(5)21-33(31)39-41(37,40-34-22-27(6)14-20-32(34)25(3)4)35(29-15-17-30(38-7)18-16-29)36-23-28-11-9-8-10-12-28/h8-12,15-18,24-27,31-36H,13-14,19-23H2,1-7H3.

What are the key properties of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine?

N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine has a molecular weight of 583.79 g/mol, XLogP of 9.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 3343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).