methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate

C10H16BrN3O2 — CID 103492286

IUPACmethyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCn1ccnc1C
InChIInChI=1S/C10H16BrN3O2/c1-8-13-4-6-14(8)5-3-12-7-9(11)10(15)16-2/h4,6,9,12H,3,5,7H2,1-2H3
InChIKeyMBMHLCZUQVNSLR-UHFFFAOYSA-N
MW290.16 g/mol
LogP0.72
Rot. Bonds6

About methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate

methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate (PubChem CID 103492286) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate
PubChem CID103492286
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Namemethyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCn1ccnc1C
InChIInChI=1S/C10H16BrN3O2/c1-8-13-4-6-14(8)5-3-12-7-9(11)10(15)16-2/h4,6,9,12H,3,5,7H2,1-2H3
InChIKeyMBMHLCZUQVNSLR-UHFFFAOYSA-N
XLogP0.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate (CID 103492286) is methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate is COC(=O)C(Br)CNCCn1ccnc1C.
What is the InChIKey of methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate?
The InChIKey is MBMHLCZUQVNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-8-13-4-6-14(8)5-3-12-7-9(11)10(15)16-2/h4,6,9,12H,3,5,7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate?
methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate has a molecular weight of 290.16 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate is sourced from PubChem (CID 103492286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).