butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate

C14H20BrNO3 — CID 61166195

IUPACbutyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
SMILESCCCCOC(=O)CNc1cccc(Br)c1COC
InChIInChI=1S/C14H20BrNO3/c1-3-4-8-19-14(17)9-16-13-7-5-6-12(15)11(13)10-18-2/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyTYFARHHHJSGGCO-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.35
Rot. Bonds8

About butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate

butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate (PubChem CID 61166195) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate.

Molecular Properties

Compound Namebutyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
PubChem CID61166195
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namebutyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
SMILESCCCCOC(=O)CNc1cccc(Br)c1COC
InChIInChI=1S/C14H20BrNO3/c1-3-4-8-19-14(17)9-16-13-7-5-6-12(15)11(13)10-18-2/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyTYFARHHHJSGGCO-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.35
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

butyl 2-(2,6-dibromoanilino)acetate
CID 107598810
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
butyl 2-(3-chloro-2-methylanilino)acetate
CID 54917755
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-N-heptan-3-yl-2-(methoxymethyl)aniline
CID 63946322
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 63491176
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclohexylacetamide
CID 61168560
butyl 2-[2-(difluoromethoxy)anilino]acetate
CID 60679734
N-[3-bromo-2-(methoxymethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62836118
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate?
The IUPAC name of butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate (CID 61166195) is butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate.
What is the SMILES notation for butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate?
The canonical SMILES for butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate is CCCCOC(=O)CNc1cccc(Br)c1COC.
What is the InChIKey of butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate?
The InChIKey is TYFARHHHJSGGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-4-8-19-14(17)9-16-13-7-5-6-12(15)11(13)10-18-2/h5-7,16H,3-4,8-10H2,1-2H3.
What are the key properties of butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate?
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate has a molecular weight of 330.22 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate is sourced from PubChem (CID 61166195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).