4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid

C21H29NO2 — CID 175040821

IUPAC4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid
SMILESCC12CC3CC(C)(C1)CC(C(N)Cc1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C21H29NO2/c1-19-8-15-9-20(2,11-19)13-21(10-15,12-19)17(22)7-14-3-5-16(6-4-14)18(23)24/h3-6,15,17H,7-13,22H2,1-2H3,(H,23,24)
InChIKeyQAUOLEFJAUNCGG-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.25
Rot. Bonds4

About 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid

4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid (PubChem CID 175040821) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid
PubChem CID175040821
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid
SMILESCC12CC3CC(C)(C1)CC(C(N)Cc1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C21H29NO2/c1-19-8-15-9-20(2,11-19)13-21(10-15,12-19)17(22)7-14-3-5-16(6-4-14)18(23)24/h3-6,15,17H,7-13,22H2,1-2H3,(H,23,24)
InChIKeyQAUOLEFJAUNCGG-UHFFFAOYSA-N
XLogP4.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]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 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid (CID 175040821) is 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid is CC12CC3CC(C)(C1)CC(C(N)Cc1ccc(C(=O)O)cc1)(C3)C2.
What is the InChIKey of 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid?
The InChIKey is QAUOLEFJAUNCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-19-8-15-9-20(2,11-19)13-21(10-15,12-19)17(22)7-14-3-5-16(6-4-14)18(23)24/h3-6,15,17H,7-13,22H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid?
4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid has a molecular weight of 327.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid is sourced from PubChem (CID 175040821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).