3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid

C18H21N3O2 — CID 142468633

IUPAC3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid
SMILESNCc1cc(C(=O)O)ccc1-c1ccccc1N1CCNCC1
InChIInChI=1S/C18H21N3O2/c19-12-14-11-13(18(22)23)5-6-15(14)16-3-1-2-4-17(16)21-9-7-20-8-10-21/h1-6,11,20H,7-10,12,19H2,(H,22,23)
InChIKeyJYLCADZOULGGDC-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.92
Rot. Bonds4

About 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid

3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid (PubChem CID 142468633) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid
PubChem CID142468633
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid
SMILESNCc1cc(C(=O)O)ccc1-c1ccccc1N1CCNCC1
InChIInChI=1S/C18H21N3O2/c19-12-14-11-13(18(22)23)5-6-15(14)16-3-1-2-4-17(16)21-9-7-20-8-10-21/h1-6,11,20H,7-10,12,19H2,(H,22,23)
InChIKeyJYLCADZOULGGDC-UHFFFAOYSA-N
XLogP1.92
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid (CID 142468633) is 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid is NCc1cc(C(=O)O)ccc1-c1ccccc1N1CCNCC1.
What is the InChIKey of 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid?
The InChIKey is JYLCADZOULGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-12-14-11-13(18(22)23)5-6-15(14)16-3-1-2-4-17(16)21-9-7-20-8-10-21/h1-6,11,20H,7-10,12,19H2,(H,22,23).
What are the key properties of 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid?
3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid has a molecular weight of 311.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid is sourced from PubChem (CID 142468633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).