2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid

C15H17N3O2 — CID 104824341

IUPAC2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccnc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-18(9-11-4-3-7-17-8-11)10-12-5-2-6-13(16)14(12)15(19)20/h2-8H,9-10,16H2,1H3,(H,19,20)
InChIKeyLBXNWXDDDDGHJS-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.99
Rot. Bonds5

About 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid

2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 104824341) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID104824341
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccnc1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-18(9-11-4-3-7-17-8-11)10-12-5-2-6-13(16)14(12)15(19)20/h2-8H,9-10,16H2,1H3,(H,19,20)
InChIKeyLBXNWXDDDDGHJS-UHFFFAOYSA-N
XLogP1.99
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
N-(2-aminophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43563126
[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]methanamine
CID 43248750
N-methyl-2-pyridin-3-ylacetohydrazide
CID 116844877
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid (CID 104824341) is 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid is CN(Cc1cccnc1)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is LBXNWXDDDDGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18(9-11-4-3-7-17-8-11)10-12-5-2-6-13(16)14(12)15(19)20/h2-8H,9-10,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104824341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).