3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid

C17H25NO2 — CID 122033784

IUPAC3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1CCCC(CNCc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C17H25NO2/c1-12-5-3-8-16(13(12)2)11-18-10-14-6-4-7-15(9-14)17(19)20/h4,6-7,9,12-13,16,18H,3,5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyRCOUAJZBLGVSIR-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.55
Rot. Bonds5

About 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid

3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 122033784) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
PubChem CID122033784
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1CCCC(CNCc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C17H25NO2/c1-12-5-3-8-16(13(12)2)11-18-10-14-6-4-7-15(9-14)17(19)20/h4,6-7,9,12-13,16,18H,3,5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyRCOUAJZBLGVSIR-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(2,3-dimethylcyclohexyl)methylamino]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

Related Compounds

3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[(2-methylcyclopentyl)methylsulfamoylmethyl]benzoic acid
CID 107416749
3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
CID 122031730
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(2-ethylcyclopentyl)amino]methyl]benzoic acid
CID 122031906
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
N-[(3-bromophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63455728
3-[[(2-methylcyclopentyl)amino]methyl]benzamide
CID 63277760
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid (CID 122033784) is 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid is CC1CCCC(CNCc2cccc(C(=O)O)c2)C1C.
What is the InChIKey of 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is RCOUAJZBLGVSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-5-3-8-16(13(12)2)11-18-10-14-6-4-7-15(9-14)17(19)20/h4,6-7,9,12-13,16,18H,3,5,8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid?
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122033784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).