4-(piperidin-1-ylmethyl)benzoic acid

C13H17NO2 — CID 1092975

IUPAC4-(piperidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKeyRNCCMTVMMFUIKR-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.37
Rot. Bonds3

About 4-(piperidin-1-ylmethyl)benzoic acid

4-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 1092975) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)benzoic acid
PubChem CID1092975
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(piperidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKeyRNCCMTVMMFUIKR-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
Gsk-2879552
CID 66571643
4-Carbamoylbenzoic acid
CID 506057
4-(Acetamidomethyl)benzoic acid
CID 506064
3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
Piperidin-1-yl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]methanone
CID 10269568
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
N-isopropylterephthalamic acid
CID 69903
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 86278919
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
CID 90281088

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(piperidin-1-ylmethyl)benzoic acid (CID 1092975) is 4-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(piperidin-1-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 4-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is RNCCMTVMMFUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16).
What are the key properties of 4-(piperidin-1-ylmethyl)benzoic acid?
4-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 1092975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).