4-[cyclohexyl(dimethylamino)methyl]benzoic acid

C16H23NO2 — CID 116908454

IUPAC4-[cyclohexyl(dimethylamino)methyl]benzoic acid
SMILESCN(C)C(c1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C16H23NO2/c1-17(2)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(18)19/h8-12,15H,3-7H2,1-2H3,(H,18,19)
InChIKeyPRRLVYIVNWJOPK-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.57
Rot. Bonds4

About 4-[cyclohexyl(dimethylamino)methyl]benzoic acid

4-[cyclohexyl(dimethylamino)methyl]benzoic acid (PubChem CID 116908454) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[cyclohexyl(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(dimethylamino)methyl]benzoic acid
PubChem CID116908454
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[cyclohexyl(dimethylamino)methyl]benzoic acid
SMILESCN(C)C(c1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C16H23NO2/c1-17(2)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(18)19/h8-12,15H,3-7H2,1-2H3,(H,18,19)
InChIKeyPRRLVYIVNWJOPK-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[cyclohexyl(dimethylamino)methyl]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-[cyclohexyl(dimethylamino)methyl]benzoic acid?
The IUPAC name of 4-[cyclohexyl(dimethylamino)methyl]benzoic acid (CID 116908454) is 4-[cyclohexyl(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[cyclohexyl(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[cyclohexyl(dimethylamino)methyl]benzoic acid is CN(C)C(c1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(dimethylamino)methyl]benzoic acid?
The InChIKey is PRRLVYIVNWJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-17(2)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(18)19/h8-12,15H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[cyclohexyl(dimethylamino)methyl]benzoic acid?
4-[cyclohexyl(dimethylamino)methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 116908454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).