2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline

C15H16Cl2NO2P — CID 11860108

IUPAC2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
SMILESCCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H16Cl2NO2P/c1-3-11-4-7-13(8-5-11)20-21(2,19)18-15-10-12(16)6-9-14(15)17/h4-10H,3H2,1-2H3,(H,18,19)/t21-/m1/s1
InChIKeyBSZIPTIGHMTQDK-OAQYLSRUSA-N
MW344.18 g/mol
LogP5.87
Rot. Bonds5

About 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline

2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline (PubChem CID 11860108) has the molecular formula C15H16Cl2NO2P and a molecular weight of 344.18 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
PubChem CID11860108
Molecular FormulaC15H16Cl2NO2P
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
SMILESCCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H16Cl2NO2P/c1-3-11-4-7-13(8-5-11)20-21(2,19)18-15-10-12(16)6-9-14(15)17/h4-10H,3H2,1-2H3,(H,18,19)/t21-/m1/s1
InChIKeyBSZIPTIGHMTQDK-OAQYLSRUSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.18
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[(2-chloro-5-methylphenoxy)-methylphosphoryl]aniline
CID 3352310
3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11861782
1-[chloro(methyl)phosphoryl]oxy-4-ethylbenzene
CID 71670381
N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
CID 11860033
(2R)-N-(2,4-dichlorophenyl)-2-(4-ethylphenoxy)propanamide
CID 9236171
1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 3309711
N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
1-(5-chloro-2-methoxyphenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]urea
CID 4055904
3-chloro-N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2-methylaniline
CID 752266
N-[4-chloro-3-[[2-(4-ethylphenoxy)acetyl]amino]phenyl]propanamide
CID 1313538
(2S)-N-(2,5-dichlorophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861932

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The IUPAC name of 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline (CID 11860108) is 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The canonical SMILES for 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline is CCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The InChIKey is BSZIPTIGHMTQDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C15H16Cl2NO2P/c1-3-11-4-7-13(8-5-11)20-21(2,19)18-15-10-12(16)6-9-14(15)17/h4-10H,3H2,1-2H3,(H,18,19)/t21-/m1/s1.
What are the key properties of 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline has a molecular weight of 344.18 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline is sourced from PubChem (CID 11860108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).