3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine

C21H24ClN2O3P — CID 2142756

IUPAC3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine
SMILESCCOP(=O)(OCC)c1nc2c(C)cccc2c(Nc2ccccc2C)c1Cl
InChIInChI=1S/C21H24ClN2O3P/c1-5-26-28(25,27-6-2)21-18(22)20(23-17-13-8-7-10-14(17)3)16-12-9-11-15(4)19(16)24-21/h7-13H,5-6H2,1-4H3,(H,23,24)
InChIKeyIAMUOOVUKPEUGK-UHFFFAOYSA-N
MW418.86 g/mol
LogP6.14
Rot. Bonds7

About 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine

3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine (PubChem CID 2142756) has the molecular formula C21H24ClN2O3P and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine
PubChem CID2142756
Molecular FormulaC21H24ClN2O3P
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine
SMILESCCOP(=O)(OCC)c1nc2c(C)cccc2c(Nc2ccccc2C)c1Cl
InChIInChI=1S/C21H24ClN2O3P/c1-5-26-28(25,27-6-2)21-18(22)20(23-17-13-8-7-10-14(17)3)16-12-9-11-15(4)19(16)24-21/h7-13H,5-6H2,1-4H3,(H,23,24)
InChIKeyIAMUOOVUKPEUGK-UHFFFAOYSA-N
XLogP6.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine?
The IUPAC name of 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine (CID 2142756) is 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine?
The canonical SMILES for 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine is CCOP(=O)(OCC)c1nc2c(C)cccc2c(Nc2ccccc2C)c1Cl.
What is the InChIKey of 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine?
The InChIKey is IAMUOOVUKPEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN2O3P/c1-5-26-28(25,27-6-2)21-18(22)20(23-17-13-8-7-10-14(17)3)16-12-9-11-15(4)19(16)24-21/h7-13H,5-6H2,1-4H3,(H,23,24).
What are the key properties of 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine?
3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine has a molecular weight of 418.86 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-diethoxyphosphoryl-8-methyl-N-(2-methylphenyl)quinolin-4-amine is sourced from PubChem (CID 2142756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).