pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate

C15H17N3O2 — CID 61322383

IUPACpyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCc1cccnc1
InChIInChI=1S/C15H17N3O2/c1-18(2)14-6-5-12(16)8-13(14)15(19)20-10-11-4-3-7-17-9-11/h3-9H,10,16H2,1-2H3
InChIKeyAEIKKLOEHSHMFA-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.09
Rot. Bonds4

About pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate

pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 61322383) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
PubChem CID61322383
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namepyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCc1cccnc1
InChIInChI=1S/C15H17N3O2/c1-18(2)14-6-5-12(16)8-13(14)15(19)20-10-11-4-3-7-17-9-11/h3-9H,10,16H2,1-2H3
InChIKeyAEIKKLOEHSHMFA-UHFFFAOYSA-N
XLogP2.09
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
benzyl 2-(dimethylamino)benzoate
CID 58143131
pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
CID 78781804
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
pyridin-3-ylmethyl 3-(3-aminophenoxy)propanoate
CID 61315802
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
CID 61493365
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate (CID 61322383) is pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is AEIKKLOEHSHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18(2)14-6-5-12(16)8-13(14)15(19)20-10-11-4-3-7-17-9-11/h3-9H,10,16H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate?
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61322383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).