3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid

C15H16N2O3 — CID 103230071

IUPAC3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1ncccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H16N2O3/c1-20-14-13(6-3-7-17-14)10-16-9-11-4-2-5-12(8-11)15(18)19/h2-8,16H,9-10H2,1H3,(H,18,19)
InChIKeyJQTZCAAEVCZTSM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.08
Rot. Bonds6

About 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid

3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 103230071) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID103230071
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1ncccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H16N2O3/c1-20-14-13(6-3-7-17-14)10-16-9-11-4-2-5-12(8-11)15(18)19/h2-8,16H,9-10H2,1H3,(H,18,19)
InChIKeyJQTZCAAEVCZTSM-UHFFFAOYSA-N
XLogP2.08
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
5-[[(2-methoxy-3-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608623
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
N-[(3,5-dichlorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 60859308
1-(3-chloro-4-methoxyphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 65021941
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
CID 122030227
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzene-1,3-diol
CID 54926945
3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
CID 166380700
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid (CID 103230071) is 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid is COc1ncccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is JQTZCAAEVCZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-14-13(6-3-7-17-14)10-16-9-11-4-2-5-12(8-11)15(18)19/h2-8,16H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 103230071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).