N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine

C30H34NOP — CID 54769668

IUPACN-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine
SMILESCc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1N(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34NOP/c1-22-10-9-15-28(33(32,26-11-5-3-6-12-26)27-13-7-4-8-14-27)29(22)31(2)30-19-23-16-24(20-30)18-25(17-23)21-30/h3-15,23-25H,16-21H2,1-2H3
InChIKeyFTAOKCOKYXEOHT-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.04
Rot. Bonds5

About N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine

N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine (PubChem CID 54769668) has the molecular formula C30H34NOP and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine.

Molecular Properties

Compound NameN-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine
PubChem CID54769668
Molecular FormulaC30H34NOP
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC NameN-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine
SMILESCc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1N(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34NOP/c1-22-10-9-15-28(33(32,26-11-5-3-6-12-26)27-13-7-4-8-14-27)29(22)31(2)30-19-23-16-24(20-30)18-25(17-23)21-30/h3-15,23-25H,16-21H2,1-2H3
InChIKeyFTAOKCOKYXEOHT-UHFFFAOYSA-N
XLogP6.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine?
The IUPAC name of N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine (CID 54769668) is N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine.
What is the SMILES notation for N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine?
The canonical SMILES for N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine is Cc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1N(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine?
The InChIKey is FTAOKCOKYXEOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34NOP/c1-22-10-9-15-28(33(32,26-11-5-3-6-12-26)27-13-7-4-8-14-27)29(22)31(2)30-19-23-16-24(20-30)18-25(17-23)21-30/h3-15,23-25H,16-21H2,1-2H3.
What are the key properties of N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine?
N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine has a molecular weight of 455.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphoryl-6-methylphenyl)-N-methyladamantan-1-amine is sourced from PubChem (CID 54769668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).