4-[(1-methylpiperidin-4-yl)methyl]benzoic acid

C14H19NO2 — CID 66957862

IUPAC4-[(1-methylpiperidin-4-yl)methyl]benzoic acid
SMILESCN1CCC(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2/c1-15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyNGSSTNSCOOSCKB-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.27
Rot. Bonds3

About 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid

4-[(1-methylpiperidin-4-yl)methyl]benzoic acid (PubChem CID 66957862) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)methyl]benzoic acid
PubChem CID66957862
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[(1-methylpiperidin-4-yl)methyl]benzoic acid
SMILESCN1CCC(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2/c1-15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
InChIKeyNGSSTNSCOOSCKB-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid (CID 66957862) is 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid is CN1CCC(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid?
The InChIKey is NGSSTNSCOOSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-8-6-12(7-9-15)10-11-2-4-13(5-3-11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid?
4-[(1-methylpiperidin-4-yl)methyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 66957862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).