methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate

C19H22BrNO3 — CID 18803047

IUPACmethyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H22BrNO3/c1-13-9-14(2)11-16(10-13)24-8-4-7-21-18-6-5-15(20)12-17(18)19(22)23-3/h5-6,9-12,21H,4,7-8H2,1-3H3
InChIKeyJVPFLGYXNDRWKV-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.73
Rot. Bonds7

About methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate

methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate (PubChem CID 18803047) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
PubChem CID18803047
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Namemethyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H22BrNO3/c1-13-9-14(2)11-16(10-13)24-8-4-7-21-18-6-5-15(20)12-17(18)19(22)23-3/h5-6,9-12,21H,4,7-8H2,1-3H3
InChIKeyJVPFLGYXNDRWKV-UHFFFAOYSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.73
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-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
CID 18803050
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate (CID 18803047) is methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate is COC(=O)c1cc(Br)ccc1NCCCOc1cc(C)cc(C)c1.
What is the InChIKey of methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate?
The InChIKey is JVPFLGYXNDRWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-13-9-14(2)11-16(10-13)24-8-4-7-21-18-6-5-15(20)12-17(18)19(22)23-3/h5-6,9-12,21H,4,7-8H2,1-3H3.
What are the key properties of methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate?
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate has a molecular weight of 392.29 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate is sourced from PubChem (CID 18803047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).