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

C12H16BrNO3 — CID 103245977

IUPACmethyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
SMILESCOCc1cccc(NCC(Br)C(=O)OC)c1
InChIInChI=1S/C12H16BrNO3/c1-16-8-9-4-3-5-10(6-9)14-7-11(13)12(15)17-2/h3-6,11,14H,7-8H2,1-2H3
InChIKeyUILUPYCBZKSJCY-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.18
Rot. Bonds6

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

methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate (PubChem CID 103245977) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
PubChem CID103245977
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
SMILESCOCc1cccc(NCC(Br)C(=O)OC)c1
InChIInChI=1S/C12H16BrNO3/c1-16-8-9-4-3-5-10(6-9)14-7-11(13)12(15)17-2/h3-6,11,14H,7-8H2,1-2H3
InChIKeyUILUPYCBZKSJCY-UHFFFAOYSA-N
XLogP2.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.18
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

(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
CID 103260461
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
2-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 114994953
3-amino-N-[3-(methoxymethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264450
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
2-amino-N-[3-(methoxymethyl)phenyl]-2-methylbutanamide
CID 79796724
3-(methoxymethyl)-N-methylaniline
CID 23080905

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate (CID 103245977) is methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate is COCc1cccc(NCC(Br)C(=O)OC)c1.
What is the InChIKey of methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate?
The InChIKey is UILUPYCBZKSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-8-9-4-3-5-10(6-9)14-7-11(13)12(15)17-2/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate?
methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.18, 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-(methoxymethyl)anilino]propanoate is sourced from PubChem (CID 103245977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).