3-(piperidin-4-ylmethylamino)benzoic acid

C13H18N2O2 — CID 79707352

IUPAC3-(piperidin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCC2CCNCC2)c1
InChIInChI=1S/C13H18N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-3,8,10,14-15H,4-7,9H2,(H,16,17)
InChIKeyHZBKDHTVTZCMSK-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.80
Rot. Bonds4

About 3-(piperidin-4-ylmethylamino)benzoic acid

3-(piperidin-4-ylmethylamino)benzoic acid (PubChem CID 79707352) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(piperidin-4-ylmethylamino)benzoic acid
PubChem CID79707352
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(piperidin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCC2CCNCC2)c1
InChIInChI=1S/C13H18N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-3,8,10,14-15H,4-7,9H2,(H,16,17)
InChIKeyHZBKDHTVTZCMSK-UHFFFAOYSA-N
XLogP1.80
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
3-(azepan-4-ylamino)benzoic acid
CID 103980877
3-(methoxymethyl)-N-(piperidin-4-ylmethyl)aniline
CID 79707110
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
3-[3-(piperidin-4-ylmethylamino)phenyl]-1,3-oxazolidin-2-one
CID 79708178
3-[2-(piperidin-4-ylmethylamino)phenyl]benzamide
CID 171348346
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
2-methyl-4-(piperidin-4-ylmethylamino)benzamide
CID 81279242
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
N-(pyrrolidin-3-ylmethyl)aniline
CID 12889914

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethylamino)benzoic acid?
The IUPAC name of 3-(piperidin-4-ylmethylamino)benzoic acid (CID 79707352) is 3-(piperidin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-(piperidin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 3-(piperidin-4-ylmethylamino)benzoic acid is O=C(O)c1cccc(NCC2CCNCC2)c1.
What is the InChIKey of 3-(piperidin-4-ylmethylamino)benzoic acid?
The InChIKey is HZBKDHTVTZCMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-3,8,10,14-15H,4-7,9H2,(H,16,17).
What are the key properties of 3-(piperidin-4-ylmethylamino)benzoic acid?
3-(piperidin-4-ylmethylamino)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 79707352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).