2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate

C17H16Cl3NO3 — CID 54390500

IUPAC2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl3NO3/c1-2-21(13-6-4-3-5-7-13)8-9-23-17(22)24-16-14(19)10-12(18)11-15(16)20/h3-7,10-11H,2,8-9H2,1H3
InChIKeyVGHJMRLOKMFBDA-UHFFFAOYSA-N
MW388.68 g/mol
LogP5.69
Rot. Bonds6

About 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate

2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate (PubChem CID 54390500) has the molecular formula C17H16Cl3NO3 and a molecular weight of 388.68 g/mol. Its IUPAC name is 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate.

Molecular Properties

Compound Name2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate
PubChem CID54390500
Molecular FormulaC17H16Cl3NO3
Molecular Weight388.68 g/mol
Exact Mass387.02
IUPAC Name2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl3NO3/c1-2-21(13-6-4-3-5-7-13)8-9-23-17(22)24-16-14(19)10-12(18)11-15(16)20/h3-7,10-11H,2,8-9H2,1H3
InChIKeyVGHJMRLOKMFBDA-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate
CID 54337521
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
2-(N-ethyl-3-methoxyanilino)ethyl (2-methylphenyl) carbonate
CID 54399203
N-[2-(2-chlorophenoxy)ethyl]-N-ethylaniline
CID 54482087
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914
N-(2,4-dichlorophenyl)-3-(N-ethylanilino)propanamide
CID 109036579
2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
CID 70632027
2-(N-ethylanilino)ethyl N-(3-aminophenyl)carbamate
CID 154358903
2,4-dichloro-6-[(N-ethylanilino)methyl]phenol
CID 82974543
2-(N-ethylanilino)ethyl N-(4-methoxyphenyl)carbamate
CID 4658360
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980
3,5-dichloro-N-ethyl-N-phenyl-4-propoxybenzamide
CID 18848298

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate?
The IUPAC name of 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate (CID 54390500) is 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate.
What is the SMILES notation for 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate?
The canonical SMILES for 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate is CCN(CCOC(=O)Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate?
The InChIKey is VGHJMRLOKMFBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO3/c1-2-21(13-6-4-3-5-7-13)8-9-23-17(22)24-16-14(19)10-12(18)11-15(16)20/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate?
2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate has a molecular weight of 388.68 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate is sourced from PubChem (CID 54390500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).