2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate

C17H17Cl2NO3 — CID 54060935

IUPAC2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2NO3/c1-2-20(15-7-3-5-13(18)11-15)9-10-22-17(21)23-16-8-4-6-14(19)12-16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyLZQJTEXAJMJLPN-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.04
Rot. Bonds6

About 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate

2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate (PubChem CID 54060935) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate.

Molecular Properties

Compound Name2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
PubChem CID54060935
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2NO3/c1-2-20(15-7-3-5-13(18)11-15)9-10-22-17(21)23-16-8-4-6-14(19)12-16/h3-8,11-12H,2,9-10H2,1H3
InChIKeyLZQJTEXAJMJLPN-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.04
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

(3-chlorophenyl) propyl carbonate
CID 91713194
2-(N-ethylanilino)ethyl (2,4,6-trichlorophenyl) carbonate
CID 54390500
2-(N-ethyl-3-methoxyanilino)ethyl (2-methylphenyl) carbonate
CID 54399203
2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate
CID 54337521
2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
CID 70632027
2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
CID 54526782
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914
3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline
CID 23346955
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
N-[2-(2,5-dichlorophenoxy)ethyl]-N-ethyl-3-methoxyaniline
CID 54550055

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate?
The IUPAC name of 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate (CID 54060935) is 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate.
What is the SMILES notation for 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate?
The canonical SMILES for 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate is CCN(CCOC(=O)Oc1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate?
The InChIKey is LZQJTEXAJMJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-2-20(15-7-3-5-13(18)11-15)9-10-22-17(21)23-16-8-4-6-14(19)12-16/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate?
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate has a molecular weight of 354.23 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate is sourced from PubChem (CID 54060935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).