methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate

C19H22ClNO3 — CID 18802563

IUPACmethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C19H22ClNO3/c1-12-5-6-17(16(9-12)19(22)23-4)21-7-8-24-15-10-13(2)18(20)14(3)11-15/h5-6,9-11,21H,7-8H2,1-4H3
InChIKeyAOHPYRUHRBGXJO-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.54
Rot. Bonds6

About methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate

methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate (PubChem CID 18802563) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
PubChem CID18802563
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C19H22ClNO3/c1-12-5-6-17(16(9-12)19(22)23-4)21-7-8-24-15-10-13(2)18(20)14(3)11-15/h5-6,9-11,21H,7-8H2,1-4H3
InChIKeyAOHPYRUHRBGXJO-UHFFFAOYSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.54
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

methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 54795888
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
CID 18803050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate (CID 18802563) is methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The InChIKey is AOHPYRUHRBGXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-12-5-6-17(16(9-12)19(22)23-4)21-7-8-24-15-10-13(2)18(20)14(3)11-15/h5-6,9-11,21H,7-8H2,1-4H3.
What are the key properties of methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate has a molecular weight of 347.84 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate is sourced from PubChem (CID 18802563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).