methyl 3-(1-aminoethyl)benzoate

C10H13NO2 — CID 19933442

IUPACmethyl 3-(1-aminoethyl)benzoate
SMILESCOC(=O)c1cccc(C(C)N)c1
InChIInChI=1S/C10H13NO2/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-7H,11H2,1-2H3
InChIKeyJDYAYNLXJBZWGS-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.49
Rot. Bonds2

About methyl 3-(1-aminoethyl)benzoate

methyl 3-(1-aminoethyl)benzoate (PubChem CID 19933442) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 3-(1-aminoethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-aminoethyl)benzoate
PubChem CID19933442
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 3-(1-aminoethyl)benzoate
SMILESCOC(=O)c1cccc(C(C)N)c1
InChIInChI=1S/C10H13NO2/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-7H,11H2,1-2H3
InChIKeyJDYAYNLXJBZWGS-UHFFFAOYSA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1-aminoethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminoethyl)benzoate?
The IUPAC name of methyl 3-(1-aminoethyl)benzoate (CID 19933442) is methyl 3-(1-aminoethyl)benzoate.
What is the SMILES notation for methyl 3-(1-aminoethyl)benzoate?
The canonical SMILES for methyl 3-(1-aminoethyl)benzoate is COC(=O)c1cccc(C(C)N)c1.
What is the InChIKey of methyl 3-(1-aminoethyl)benzoate?
The InChIKey is JDYAYNLXJBZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-7H,11H2,1-2H3.
What are the key properties of methyl 3-(1-aminoethyl)benzoate?
methyl 3-(1-aminoethyl)benzoate has a molecular weight of 179.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminoethyl)benzoate is sourced from PubChem (CID 19933442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).