3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid

C17H24N2O2 — CID 65471841

IUPAC3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H24N2O2/c1-11-8-12(17(20)21)6-7-16(11)18-13-9-14-4-3-5-15(10-13)19(14)2/h6-8,13-15,18H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyRICJTUIZKUVCNP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.12
Rot. Bonds3

About 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid

3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid (PubChem CID 65471841) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid
PubChem CID65471841
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H24N2O2/c1-11-8-12(17(20)21)6-7-16(11)18-13-9-14-4-3-5-15(10-13)19(14)2/h6-8,13-15,18H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyRICJTUIZKUVCNP-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid 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 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid (CID 65471841) is 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC1CC2CCCC(C1)N2C.
What is the InChIKey of 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid?
The InChIKey is RICJTUIZKUVCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-8-12(17(20)21)6-7-16(11)18-13-9-14-4-3-5-15(10-13)19(14)2/h6-8,13-15,18H,3-5,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid?
3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid is sourced from PubChem (CID 65471841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).