methyl 2-(2-aminoethyl)-5-bromobenzoate

C10H12BrNO2 — CID 44828922

IUPACmethyl 2-(2-aminoethyl)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1CCN
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyAVJGDSYBQXZDGM-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(2-aminoethyl)-5-bromobenzoate

methyl 2-(2-aminoethyl)-5-bromobenzoate (PubChem CID 44828922) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-5-bromobenzoate
PubChem CID44828922
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 2-(2-aminoethyl)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1CCN
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyAVJGDSYBQXZDGM-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 5-(2-aminoethyl)-2,4-dihydroxybenzoate
CID 117301162
methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
CID 135304382
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 5-bromo-2-(2-oxo-3-pyridin-2-ylpropyl)benzoate
CID 147212369

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-5-bromobenzoate?
The IUPAC name of methyl 2-(2-aminoethyl)-5-bromobenzoate (CID 44828922) is methyl 2-(2-aminoethyl)-5-bromobenzoate.
What is the SMILES notation for methyl 2-(2-aminoethyl)-5-bromobenzoate?
The canonical SMILES for methyl 2-(2-aminoethyl)-5-bromobenzoate is COC(=O)c1cc(Br)ccc1CCN.
What is the InChIKey of methyl 2-(2-aminoethyl)-5-bromobenzoate?
The InChIKey is AVJGDSYBQXZDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3.
What are the key properties of methyl 2-(2-aminoethyl)-5-bromobenzoate?
methyl 2-(2-aminoethyl)-5-bromobenzoate has a molecular weight of 258.11 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethyl)-5-bromobenzoate is sourced from PubChem (CID 44828922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).