3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline

C18H23ClNO4P — CID 21210989

IUPAC3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccccc1OC
InChIInChI=1S/C18H23ClNO4P/c1-4-23-25(21,24-5-2)18(16-11-6-7-12-17(16)22-3)20-15-10-8-9-14(19)13-15/h6-13,18,20H,4-5H2,1-3H3
InChIKeyCRNUXWDRXSLGEE-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.73
Rot. Bonds9

About 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline

3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline (PubChem CID 21210989) has the molecular formula C18H23ClNO4P and a molecular weight of 383.81 g/mol. Its IUPAC name is 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
PubChem CID21210989
Molecular FormulaC18H23ClNO4P
Molecular Weight383.81 g/mol
Exact Mass383.11
IUPAC Name3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccccc1OC
InChIInChI=1S/C18H23ClNO4P/c1-4-23-25(21,24-5-2)18(16-11-6-7-12-17(16)22-3)20-15-10-8-9-14(19)13-15/h6-13,18,20H,4-5H2,1-3H3
InChIKeyCRNUXWDRXSLGEE-UHFFFAOYSA-N
XLogP5.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.73
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

3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756315
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline
CID 24939117
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108
1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
CID 54291989
3-chloro-N-(1-methoxy-4-methylpentan-3-yl)aniline
CID 115919191
2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline (CID 21210989) is 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline is CCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1ccccc1OC.
What is the InChIKey of 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline?
The InChIKey is CRNUXWDRXSLGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClNO4P/c1-4-23-25(21,24-5-2)18(16-11-6-7-12-17(16)22-3)20-15-10-8-9-14(19)13-15/h6-13,18,20H,4-5H2,1-3H3.
What are the key properties of 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline?
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline has a molecular weight of 383.81 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 21210989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).