methyl 4-(2-aminoethyl)benzoate

C10H13NO2 — CID 11183521

IUPACmethyl 4-(2-aminoethyl)benzoate
SMILESCOC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C10H13NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7,11H2,1H3
InChIKeyXGBXOGQDEAGJKO-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.97
Rot. Bonds3

About methyl 4-(2-aminoethyl)benzoate

methyl 4-(2-aminoethyl)benzoate (PubChem CID 11183521) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 4-(2-aminoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminoethyl)benzoate
PubChem CID11183521
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 4-(2-aminoethyl)benzoate
SMILESCOC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C10H13NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7,11H2,1H3
InChIKeyXGBXOGQDEAGJKO-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminoethyl)benzoate?
The IUPAC name of methyl 4-(2-aminoethyl)benzoate (CID 11183521) is methyl 4-(2-aminoethyl)benzoate.
What is the SMILES notation for methyl 4-(2-aminoethyl)benzoate?
The canonical SMILES for methyl 4-(2-aminoethyl)benzoate is COC(=O)c1ccc(CCN)cc1.
What is the InChIKey of methyl 4-(2-aminoethyl)benzoate?
The InChIKey is XGBXOGQDEAGJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7,11H2,1H3.
What are the key properties of methyl 4-(2-aminoethyl)benzoate?
methyl 4-(2-aminoethyl)benzoate has a molecular weight of 179.22 g/mol, XLogP of 0.97, 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)benzoate is sourced from PubChem (CID 11183521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).