methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate

C20H24BrNO3 — CID 18802854

IUPACmethyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
SMILESCOC(=O)c1cc(C)cc(Br)c1NCCCCOc1ccc(C)cc1
InChIInChI=1S/C20H24BrNO3/c1-14-6-8-16(9-7-14)25-11-5-4-10-22-19-17(20(23)24-3)12-15(2)13-18(19)21/h6-9,12-13,22H,4-5,10-11H2,1-3H3
InChIKeyKCRYKCHWEFKXGR-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.12
Rot. Bonds8

About methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate

methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate (PubChem CID 18802854) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
PubChem CID18802854
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Namemethyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
SMILESCOC(=O)c1cc(C)cc(Br)c1NCCCCOc1ccc(C)cc1
InChIInChI=1S/C20H24BrNO3/c1-14-6-8-16(9-7-14)25-11-5-4-10-22-19-17(20(23)24-3)12-15(2)13-18(19)21/h6-9,12-13,22H,4-5,10-11H2,1-3H3
InChIKeyKCRYKCHWEFKXGR-UHFFFAOYSA-N
XLogP5.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.12
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-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
CID 18802763
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802769
3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802749
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate?
The IUPAC name of methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate (CID 18802854) is methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate.
What is the SMILES notation for methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate?
The canonical SMILES for methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate is COC(=O)c1cc(C)cc(Br)c1NCCCCOc1ccc(C)cc1.
What is the InChIKey of methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate?
The InChIKey is KCRYKCHWEFKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-14-6-8-16(9-7-14)25-11-5-4-10-22-19-17(20(23)24-3)12-15(2)13-18(19)21/h6-9,12-13,22H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate?
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate has a molecular weight of 406.32 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate is sourced from PubChem (CID 18802854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).