methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate

C16H19N3O2 — CID 104824344

IUPACmethyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)Cc1ccncc1
InChIInChI=1S/C16H19N3O2/c1-19(10-12-6-8-18-9-7-12)11-13-4-3-5-14(17)15(13)16(20)21-2/h3-9H,10-11,17H2,1-2H3
InChIKeyWUUCYICSYWRUGN-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate

methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate (PubChem CID 104824344) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
PubChem CID104824344
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)Cc1ccncc1
InChIInChI=1S/C16H19N3O2/c1-19(10-12-6-8-18-9-7-12)11-13-4-3-5-14(17)15(13)16(20)21-2/h3-9H,10-11,17H2,1-2H3
InChIKeyWUUCYICSYWRUGN-UHFFFAOYSA-N
XLogP2.08
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 43458561
2-methyl-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 43563884
methyl 2-amino-6-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzoate
CID 104824388
methyl 2-amino-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate (CID 104824344) is methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(C)Cc1ccncc1.
What is the InChIKey of methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate?
The InChIKey is WUUCYICSYWRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19(10-12-6-8-18-9-7-12)11-13-4-3-5-14(17)15(13)16(20)21-2/h3-9H,10-11,17H2,1-2H3.
What are the key properties of methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate?
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate has a molecular weight of 285.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 104824344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).