4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid

C16H24N2O2 — CID 122030315

IUPAC4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
SMILESCC1CCCCN1CCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O2/c1-13-4-2-3-10-18(13)11-9-17-12-14-5-7-15(8-6-14)16(19)20/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20)
InChIKeyTZNJZJDULMOYKC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.35
Rot. Bonds6

About 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid

4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid (PubChem CID 122030315) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
PubChem CID122030315
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
SMILESCC1CCCCN1CCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O2/c1-13-4-2-3-10-18(13)11-9-17-12-14-5-7-15(8-6-14)16(19)20/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20)
InChIKeyTZNJZJDULMOYKC-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71455186
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
CID 51957643
2-(2-methylpyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 115656614
4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029347
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
CID 122031194
N-[[4-(difluoromethyl)phenyl]methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 115523425
2-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 119850923

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid (CID 122030315) is 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid is CC1CCCCN1CCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid?
The InChIKey is TZNJZJDULMOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-4-2-3-10-18(13)11-9-17-12-14-5-7-15(8-6-14)16(19)20/h5-8,13,17H,2-4,9-12H2,1H3,(H,19,20).
What are the key properties of 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid?
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122030315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).