methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate

C16H15Cl2NO3 — CID 18802372

IUPACmethyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO3/c1-21-16(20)12-4-2-3-5-14(12)19-8-9-22-15-10-11(17)6-7-13(15)18/h2-7,10,19H,8-9H2,1H3
InChIKeyGQKWRAMDNXOZHR-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate

methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate (PubChem CID 18802372) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
PubChem CID18802372
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Namemethyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO3/c1-21-16(20)12-4-2-3-5-14(12)19-8-9-22-15-10-11(17)6-7-13(15)18/h2-7,10,19H,8-9H2,1H3
InChIKeyGQKWRAMDNXOZHR-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
methyl 2-[(2,5-dichlorophenyl)carbamoylamino]benzoate
CID 12761941
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
methyl 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 1213645
2-[2-(4-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103247399
methyl 2-butoxy-4-chlorobenzoate
CID 78846722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate?
The IUPAC name of methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate (CID 18802372) is methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate is COC(=O)c1ccccc1NCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate?
The InChIKey is GQKWRAMDNXOZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-21-16(20)12-4-2-3-5-14(12)19-8-9-22-15-10-11(17)6-7-13(15)18/h2-7,10,19H,8-9H2,1H3.
What are the key properties of methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate?
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate has a molecular weight of 340.21 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate is sourced from PubChem (CID 18802372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).