N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine

C29H32NO2P — CID 54769664

IUPACN-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine
SMILESCOc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32NO2P/c1-32-26-13-8-14-27(28(26)30-29-18-21-15-22(19-29)17-23(16-21)20-29)33(31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,21-23,30H,15-20H2,1H3
InChIKeyPQYXRHDDYVEAEL-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.72
Rot. Bonds6

About N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine

N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine (PubChem CID 54769664) has the molecular formula C29H32NO2P and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine.

Molecular Properties

Compound NameN-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine
PubChem CID54769664
Molecular FormulaC29H32NO2P
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine
SMILESCOc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32NO2P/c1-32-26-13-8-14-27(28(26)30-29-18-21-15-22(19-29)17-23(16-21)20-29)33(31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,21-23,30H,15-20H2,1H3
InChIKeyPQYXRHDDYVEAEL-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)adamantan-1-amine?
The IUPAC name of N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine (CID 54769664) is N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine.
What is the SMILES notation for N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine?
The canonical SMILES for N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine is COc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine?
The InChIKey is PQYXRHDDYVEAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO2P/c1-32-26-13-8-14-27(28(26)30-29-18-21-15-22(19-29)17-23(16-21)20-29)33(31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,21-23,30H,15-20H2,1H3.
What are the key properties of N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine?
N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine has a molecular weight of 457.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphoryl-6-methoxyphenyl)adamantan-1-amine is sourced from PubChem (CID 54769664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).