methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate

C12H15Br2NO3 — CID 103242753

IUPACmethyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
SMILESCOCc1c(Br)cccc1NCC(Br)C(=O)OC
InChIInChI=1S/C12H15Br2NO3/c1-17-7-8-9(13)4-3-5-11(8)15-6-10(14)12(16)18-2/h3-5,10,15H,6-7H2,1-2H3
InChIKeyQQVQSKZWYNVGQP-UHFFFAOYSA-N
MW381.06 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate

methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate (PubChem CID 103242753) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
PubChem CID103242753
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Namemethyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
SMILESCOCc1c(Br)cccc1NCC(Br)C(=O)OC
InChIInChI=1S/C12H15Br2NO3/c1-17-7-8-9(13)4-3-5-11(8)15-6-10(14)12(16)18-2/h3-5,10,15H,6-7H2,1-2H3
InChIKeyQQVQSKZWYNVGQP-UHFFFAOYSA-N
XLogP2.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
2-[3-bromo-2-(methoxymethyl)anilino]-1-(furan-2-yl)ethanol
CID 61168153
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
CID 103245977
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
CID 61215647
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]butanediamide
CID 61167372
(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxybutanamide
CID 62473419
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate (CID 103242753) is methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate is COCc1c(Br)cccc1NCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate?
The InChIKey is QQVQSKZWYNVGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-17-7-8-9(13)4-3-5-11(8)15-6-10(14)12(16)18-2/h3-5,10,15H,6-7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate?
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate has a molecular weight of 381.06 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate is sourced from PubChem (CID 103242753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).