methyl 4-(2-aminoethyl)-2-bromobenzoate

C10H12BrNO2 — CID 171616420

IUPACmethyl 4-(2-aminoethyl)-2-bromobenzoate
SMILESCOC(=O)c1ccc(CCN)cc1Br
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)8-3-2-7(4-5-12)6-9(8)11/h2-3,6H,4-5,12H2,1H3
InChIKeyVSPNDJGNPABJBW-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.74
Rot. Bonds3

About methyl 4-(2-aminoethyl)-2-bromobenzoate

methyl 4-(2-aminoethyl)-2-bromobenzoate (PubChem CID 171616420) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 4-(2-aminoethyl)-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminoethyl)-2-bromobenzoate
PubChem CID171616420
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 4-(2-aminoethyl)-2-bromobenzoate
SMILESCOC(=O)c1ccc(CCN)cc1Br
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)8-3-2-7(4-5-12)6-9(8)11/h2-3,6H,4-5,12H2,1H3
InChIKeyVSPNDJGNPABJBW-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-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825
methyl 4-(2-bromoethyl)-2-fluorobenzoate
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methyl 2-(2-aminoethyl)-5-bromobenzoate
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methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-(cyanomethyl)acetamide
CID 63050980
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
CID 166306016
methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
CID 130407760
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminoethyl)-2-bromobenzoate?
The IUPAC name of methyl 4-(2-aminoethyl)-2-bromobenzoate (CID 171616420) is methyl 4-(2-aminoethyl)-2-bromobenzoate.
What is the SMILES notation for methyl 4-(2-aminoethyl)-2-bromobenzoate?
The canonical SMILES for methyl 4-(2-aminoethyl)-2-bromobenzoate is COC(=O)c1ccc(CCN)cc1Br.
What is the InChIKey of methyl 4-(2-aminoethyl)-2-bromobenzoate?
The InChIKey is VSPNDJGNPABJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-10(13)8-3-2-7(4-5-12)6-9(8)11/h2-3,6H,4-5,12H2,1H3.
What are the key properties of methyl 4-(2-aminoethyl)-2-bromobenzoate?
methyl 4-(2-aminoethyl)-2-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 4-(2-aminoethyl)-2-bromobenzoate is sourced from PubChem (CID 171616420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).