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

C13H18BrNO3 — CID 113292588

IUPACmethyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
SMILESCCC(Nc1cccc(Br)c1COC)C(=O)OC
InChIInChI=1S/C13H18BrNO3/c1-4-11(13(16)18-3)15-12-7-5-6-10(14)9(12)8-17-2/h5-7,11,15H,4,8H2,1-3H3
InChIKeyVGUOEXOJKMDBPQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.96
Rot. Bonds6

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

methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate (PubChem CID 113292588) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
PubChem CID113292588
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
SMILESCCC(Nc1cccc(Br)c1COC)C(=O)OC
InChIInChI=1S/C13H18BrNO3/c1-4-11(13(16)18-3)15-12-7-5-6-10(14)9(12)8-17-2/h5-7,11,15H,4,8H2,1-3H3
InChIKeyVGUOEXOJKMDBPQ-UHFFFAOYSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
CID 63946322
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
CID 61168555
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
N-[3-bromo-2-(methoxymethyl)phenyl]-3-oxobutanamide
CID 61215647
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate?
The IUPAC name of methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate (CID 113292588) is methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate.
What is the SMILES notation for methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate?
The canonical SMILES for methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate is CCC(Nc1cccc(Br)c1COC)C(=O)OC.
What is the InChIKey of methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate?
The InChIKey is VGUOEXOJKMDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-4-11(13(16)18-3)15-12-7-5-6-10(14)9(12)8-17-2/h5-7,11,15H,4,8H2,1-3H3.
What are the key properties of methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate?
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate has a molecular weight of 316.20 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate is sourced from PubChem (CID 113292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).