N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline

C21H30NO3PS — CID 21210765

IUPACN-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
SMILESCSc1ccc(C(Nc2ccc(C)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H30NO3PS/c1-15(2)24-26(23,25-16(3)4)21(18-9-13-20(27-6)14-10-18)22-19-11-7-17(5)8-12-19/h7-16,21-22H,1-6H3
InChIKeyKKOHVZOJCZWSAM-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.87
Rot. Bonds9

About N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline

N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline (PubChem CID 21210765) has the molecular formula C21H30NO3PS and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
PubChem CID21210765
Molecular FormulaC21H30NO3PS
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
SMILESCSc1ccc(C(Nc2ccc(C)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H30NO3PS/c1-15(2)24-26(23,25-16(3)4)21(18-9-13-20(27-6)14-10-18)22-19-11-7-17(5)8-12-19/h7-16,21-22H,1-6H3
InChIKeyKKOHVZOJCZWSAM-UHFFFAOYSA-N
XLogP6.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline
CID 21210780
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
CID 21210966
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759158
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
CID 21210661
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 21210976
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline (CID 21210765) is N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline is CSc1ccc(C(Nc2ccc(C)cc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline?
The InChIKey is KKOHVZOJCZWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO3PS/c1-15(2)24-26(23,25-16(3)4)21(18-9-13-20(27-6)14-10-18)22-19-11-7-17(5)8-12-19/h7-16,21-22H,1-6H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline?
N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline has a molecular weight of 407.52 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 21210765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).