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

C14H20N2O2 — CID 79707293

IUPAC3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCNCC1
InChIInChI=1S/C14H20N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3,(H,17,18)
InChIKeyVBNLHSYKLMOLPN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.10
Rot. Bonds4

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

3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid (PubChem CID 79707293) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
PubChem CID79707293
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCNCC1
InChIInChI=1S/C14H20N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3,(H,17,18)
InChIKeyVBNLHSYKLMOLPN-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
5-tert-butyl-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209791
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554
4-hydroxy-3-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 107671970
4-(1,1-difluoroethyl)-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115047377
2-methyl-4-(piperidin-4-ylmethylamino)benzamide
CID 81279242
4-[(4-aminocyclohexyl)methylamino]-3-methyl-N-propan-2-ylbenzamide
CID 59549618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid (CID 79707293) is 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCC1CCNCC1.
What is the InChIKey of 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid?
The InChIKey is VBNLHSYKLMOLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid?
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 79707293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).