3-methyl-2-(piperidin-1-ylamino)benzoic acid

C13H18N2O2 — CID 107112359

IUPAC3-methyl-2-(piperidin-1-ylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NN1CCCCC1
InChIInChI=1S/C13H18N2O2/c1-10-6-5-7-11(13(16)17)12(10)14-15-8-3-2-4-9-15/h5-7,14H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyXDJMAEJHHGAUNF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.51
Rot. Bonds3

About 3-methyl-2-(piperidin-1-ylamino)benzoic acid

3-methyl-2-(piperidin-1-ylamino)benzoic acid (PubChem CID 107112359) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methyl-2-(piperidin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(piperidin-1-ylamino)benzoic acid
PubChem CID107112359
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-methyl-2-(piperidin-1-ylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NN1CCCCC1
InChIInChI=1S/C13H18N2O2/c1-10-6-5-7-11(13(16)17)12(10)14-15-8-3-2-4-9-15/h5-7,14H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyXDJMAEJHHGAUNF-UHFFFAOYSA-N
XLogP2.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylurea
CID 71409374
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
2-methyl-3-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005826
3-methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43107263
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(piperidin-1-ylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(piperidin-1-ylamino)benzoic acid (CID 107112359) is 3-methyl-2-(piperidin-1-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(piperidin-1-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(piperidin-1-ylamino)benzoic acid is Cc1cccc(C(=O)O)c1NN1CCCCC1.
What is the InChIKey of 3-methyl-2-(piperidin-1-ylamino)benzoic acid?
The InChIKey is XDJMAEJHHGAUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-6-5-7-11(13(16)17)12(10)14-15-8-3-2-4-9-15/h5-7,14H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of 3-methyl-2-(piperidin-1-ylamino)benzoic acid?
3-methyl-2-(piperidin-1-ylamino)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(piperidin-1-ylamino)benzoic acid is sourced from PubChem (CID 107112359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).