N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine

C32H44NO2P — CID 89214378

IUPACN-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
SMILESCCC(CC)(Pc1c(C)cccc1CNC(C)(C)C)c1cccc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C32H44NO2P/c1-8-32(9-2,36-30-24(3)15-13-19-27(30)22-33-31(4,5)6)28-20-14-18-26(29(28)35-23-34-7)21-25-16-11-10-12-17-25/h10-20,33,36H,8-9,21-23H2,1-7H3
InChIKeyOXTGCLOMRYUHDL-UHFFFAOYSA-N
MW505.68 g/mol
LogP7.48
Rot. Bonds12

About N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine

N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 89214378) has the molecular formula C32H44NO2P and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
PubChem CID89214378
Molecular FormulaC32H44NO2P
Molecular Weight505.68 g/mol
Exact Mass505.31
IUPAC NameN-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
SMILESCCC(CC)(Pc1c(C)cccc1CNC(C)(C)C)c1cccc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C32H44NO2P/c1-8-32(9-2,36-30-24(3)15-13-19-27(30)22-33-31(4,5)6)28-20-14-18-26(29(28)35-23-34-7)21-25-16-11-10-12-17-25/h10-20,33,36H,8-9,21-23H2,1-7H3
InChIKeyOXTGCLOMRYUHDL-UHFFFAOYSA-N
XLogP7.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine (CID 89214378) is N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine is CCC(CC)(Pc1c(C)cccc1CNC(C)(C)C)c1cccc(Cc2ccccc2)c1OCOC.
What is the InChIKey of N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is OXTGCLOMRYUHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44NO2P/c1-8-32(9-2,36-30-24(3)15-13-19-27(30)22-33-31(4,5)6)28-20-14-18-26(29(28)35-23-34-7)21-25-16-11-10-12-17-25/h10-20,33,36H,8-9,21-23H2,1-7H3.
What are the key properties of N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine?
N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 505.68 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[3-benzyl-2-(methoxymethoxy)phenyl]pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 89214378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).