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

C19H22BrNO3 — CID 18802820

IUPACmethyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(Br)c1NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H22BrNO3/c1-12-7-13(2)9-15(8-12)24-6-5-21-18-16(19(22)23-4)10-14(3)11-17(18)20/h7-11,21H,5-6H2,1-4H3
InChIKeyLDIKQBUVGMKRAK-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.65
Rot. Bonds6

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

methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate (PubChem CID 18802820) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
PubChem CID18802820
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Namemethyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(Br)c1NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H22BrNO3/c1-12-7-13(2)9-15(8-12)24-6-5-21-18-16(19(22)23-4)10-14(3)11-17(18)20/h7-11,21H,5-6H2,1-4H3
InChIKeyLDIKQBUVGMKRAK-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.65
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 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802
3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
CID 18802763
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802749
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802769
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
2,6-dibromo-N-(2-methoxyethyl)-4-methylaniline
CID 28991485
2-bromo-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dimethylaniline
CID 104562698
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The IUPAC name of methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate (CID 18802820) is methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The canonical SMILES for methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate is COC(=O)c1cc(C)cc(Br)c1NCCOc1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
The InChIKey is LDIKQBUVGMKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-12-7-13(2)9-15(8-12)24-6-5-21-18-16(19(22)23-4)10-14(3)11-17(18)20/h7-11,21H,5-6H2,1-4H3.
What are the key properties of methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate?
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate has a molecular weight of 392.29 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate is sourced from PubChem (CID 18802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).