4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid

C17H26N2O2 — CID 122030002

IUPAC4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESCC(C)(CNCc1ccc(C(=O)O)cc1)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c1-17(2,19-10-4-3-5-11-19)13-18-12-14-6-8-15(9-7-14)16(20)21/h6-9,18H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyWVIUGSFYWDPDOX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.74
Rot. Bonds6

About 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid

4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid (PubChem CID 122030002) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid
PubChem CID122030002
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESCC(C)(CNCc1ccc(C(=O)O)cc1)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c1-17(2,19-10-4-3-5-11-19)13-18-12-14-6-8-15(9-7-14)16(20)21/h6-9,18H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyWVIUGSFYWDPDOX-UHFFFAOYSA-N
XLogP2.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
CID 122033069
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111319999
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
4-(4-methylphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxobutanamide
CID 51164342
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
CID 122031703

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid (CID 122030002) is 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid is CC(C)(CNCc1ccc(C(=O)O)cc1)N1CCCCC1.
What is the InChIKey of 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid?
The InChIKey is WVIUGSFYWDPDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,19-10-4-3-5-11-19)13-18-12-14-6-8-15(9-7-14)16(20)21/h6-9,18H,3-5,10-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid?
4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122030002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).