4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid

C16H18N2O2 — CID 102877423

IUPAC4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
SMILESCc1cncc(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H18N2O2/c1-12-7-14(9-17-8-12)11-18(2)10-13-3-5-15(6-4-13)16(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyHZAQTXIZHNHVMB-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.72
Rot. Bonds5

About 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid

4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid (PubChem CID 102877423) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
PubChem CID102877423
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
SMILESCc1cncc(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H18N2O2/c1-12-7-14(9-17-8-12)11-18(2)10-13-3-5-15(6-4-13)16(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyHZAQTXIZHNHVMB-UHFFFAOYSA-N
XLogP2.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
4-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoic acid
CID 54885490
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-N-(5-methyl-3-pyridinyl)benzamide
CID 50969920
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
N,N'-dimethyl-N'-[(5-methyl-3-pyridinyl)methyl]propane-1,3-diamine
CID 102877835
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid (CID 102877423) is 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid is Cc1cncc(CN(C)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid?
The InChIKey is HZAQTXIZHNHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-7-14(9-17-8-12)11-18(2)10-13-3-5-15(6-4-13)16(19)20/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid?
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 102877423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).