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

C19H22BrNO3 — CID 18803059

IUPACmethyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCCOc1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3/c1-14-5-8-16(9-6-14)24-12-4-3-11-21-18-10-7-15(20)13-17(18)19(22)23-2/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyXEPHYULMRVKDHE-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.82
Rot. Bonds8

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

methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate (PubChem CID 18803059) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
PubChem CID18803059
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Namemethyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCCOc1ccc(C)cc1
InChIInChI=1S/C19H22BrNO3/c1-14-5-8-16(9-6-14)24-12-4-3-11-21-18-10-7-15(20)13-17(18)19(22)23-2/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyXEPHYULMRVKDHE-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.82
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-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
CID 18803050
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate (CID 18803059) is methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate is COC(=O)c1cc(Br)ccc1NCCCCOc1ccc(C)cc1.
What is the InChIKey of methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate?
The InChIKey is XEPHYULMRVKDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-14-5-8-16(9-6-14)24-12-4-3-11-21-18-10-7-15(20)13-17(18)19(22)23-2/h5-10,13,21H,3-4,11-12H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate?
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate has a molecular weight of 392.29 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate is sourced from PubChem (CID 18803059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).