3-(2-aminoethyl)benzoic acid

C9H11NO2 — CID 506077

IUPAC3-(2-aminoethyl)benzoic acid
SMILESNCCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKeyPVZQUECKYKDDED-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds3

About 3-(2-aminoethyl)benzoic acid

3-(2-aminoethyl)benzoic acid (PubChem CID 506077) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-(2-aminoethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)benzoic acid
PubChem CID506077
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-(2-aminoethyl)benzoic acid
SMILESNCCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKeyPVZQUECKYKDDED-UHFFFAOYSA-N
XLogP0.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)benzoic acid?
The IUPAC name of 3-(2-aminoethyl)benzoic acid (CID 506077) is 3-(2-aminoethyl)benzoic acid.
What is the SMILES notation for 3-(2-aminoethyl)benzoic acid?
The canonical SMILES for 3-(2-aminoethyl)benzoic acid is NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-aminoethyl)benzoic acid?
The InChIKey is PVZQUECKYKDDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H,11,12).
What are the key properties of 3-(2-aminoethyl)benzoic acid?
3-(2-aminoethyl)benzoic acid has a molecular weight of 165.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)benzoic acid is sourced from PubChem (CID 506077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).