3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid

C14H19NO2 — CID 107112011

IUPAC3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCCCC1C
InChIInChI=1S/C14H19NO2/c1-10-6-5-8-12(14(16)17)13(10)15-9-4-3-7-11(15)2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyWVESZCUKRSMSKQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.07
Rot. Bonds2

About 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid

3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid (PubChem CID 107112011) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
PubChem CID107112011
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCCCC1C
InChIInChI=1S/C14H19NO2/c1-10-6-5-8-12(14(16)17)13(10)15-9-4-3-7-11(15)2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyWVESZCUKRSMSKQ-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methyl-2-(2-methylpiperidin-1-yl)phenyl]methanamine
CID 107105459
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
3-methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43107263
2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
CID 79679880
(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114069561
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 104690126
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458
8-(2-methylpiperidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16772270

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid (CID 107112011) is 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid is Cc1cccc(C(=O)O)c1N1CCCCC1C.
What is the InChIKey of 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid?
The InChIKey is WVESZCUKRSMSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-6-5-8-12(14(16)17)13(10)15-9-4-3-7-11(15)2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid?
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 107112011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).