N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine

C30H35N2P — CID 153316720

IUPACN'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine
SMILESc1ccc(CNC(NC23CC4CC(CC(C4)C2)C3)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H35N2P/c1-4-10-23(11-5-1)22-31-29(32-30-19-24-16-25(20-30)18-26(17-24)21-30)33(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,24-26,29,31-32H,16-22H2
InChIKeyICDLIHOOGFMOLH-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.75
Rot. Bonds8

About N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine

N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine (PubChem CID 153316720) has the molecular formula C30H35N2P and a molecular weight of 454.60 g/mol. Its IUPAC name is N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine.

Molecular Properties

Compound NameN'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine
PubChem CID153316720
Molecular FormulaC30H35N2P
Molecular Weight454.60 g/mol
Exact Mass454.25
IUPAC NameN'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine
SMILESc1ccc(CNC(NC23CC4CC(CC(C4)C2)C3)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H35N2P/c1-4-10-23(11-5-1)22-31-29(32-30-19-24-16-25(20-30)18-26(17-24)21-30)33(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,24-26,29,31-32H,16-22H2
InChIKeyICDLIHOOGFMOLH-UHFFFAOYSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine?
The IUPAC name of N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine (CID 153316720) is N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine.
What is the SMILES notation for N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine?
The canonical SMILES for N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine is c1ccc(CNC(NC23CC4CC(CC(C4)C2)C3)P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine?
The InChIKey is ICDLIHOOGFMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2P/c1-4-10-23(11-5-1)22-31-29(32-30-19-24-16-25(20-30)18-26(17-24)21-30)33(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,24-26,29,31-32H,16-22H2.
What are the key properties of N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine?
N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine has a molecular weight of 454.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantyl)-N-benzyl-1-diphenylphosphanylmethanediamine is sourced from PubChem (CID 153316720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).