3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid

C21H25NO2S — CID 122031754

IUPAC3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(SC2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1
InChIInChI=1S/C21H25NO2S/c1-16-7-9-19(10-8-16)25-21(11-2-3-12-21)15-22-14-17-5-4-6-18(13-17)20(23)24/h4-10,13,22H,2-3,11-12,14-15H2,1H3,(H,23,24)
InChIKeyKLLBMJKYDMDIGJ-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.89
Rot. Bonds7

About 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid

3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid (PubChem CID 122031754) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
PubChem CID122031754
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
SMILESCc1ccc(SC2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1
InChIInChI=1S/C21H25NO2S/c1-16-7-9-19(10-8-16)25-21(11-2-3-12-21)15-22-14-17-5-4-6-18(13-17)20(23)24/h4-10,13,22H,2-3,11-12,14-15H2,1H3,(H,23,24)
InChIKeyKLLBMJKYDMDIGJ-UHFFFAOYSA-N
XLogP4.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
CID 122031736
3-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzamide
CID 115358989
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
1-(3-methylphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266984
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
CID 122031653

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid (CID 122031754) is 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid is Cc1ccc(SC2(CNCc3cccc(C(=O)O)c3)CCCC2)cc1.
What is the InChIKey of 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid?
The InChIKey is KLLBMJKYDMDIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-16-7-9-19(10-8-16)25-21(11-2-3-12-21)15-22-14-17-5-4-6-18(13-17)20(23)24/h4-10,13,22H,2-3,11-12,14-15H2,1H3,(H,23,24).
What are the key properties of 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid?
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid has a molecular weight of 355.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).