pyridin-3-ylmethyl 3-aminobenzoate

C13H12N2O2 — CID 61321631

IUPACpyridin-3-ylmethyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccnc2)c1
InChIInChI=1S/C13H12N2O2/c14-12-5-1-4-11(7-12)13(16)17-9-10-3-2-6-15-8-10/h1-8H,9,14H2
InChIKeyBVZJKWQJPKCQKB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.02
Rot. Bonds3

About pyridin-3-ylmethyl 3-aminobenzoate

pyridin-3-ylmethyl 3-aminobenzoate (PubChem CID 61321631) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-aminobenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-aminobenzoate
PubChem CID61321631
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namepyridin-3-ylmethyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccnc2)c1
InChIInChI=1S/C13H12N2O2/c14-12-5-1-4-11(7-12)13(16)17-9-10-3-2-6-15-8-10/h1-8H,9,14H2
InChIKeyBVZJKWQJPKCQKB-UHFFFAOYSA-N
XLogP2.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196
benzyl 3-aminobenzoate;methanol
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(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
pyridin-3-ylmethyl 3-(3-aminophenoxy)propanoate
CID 61315802
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
CID 63880643
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-aminobenzoate?
The IUPAC name of pyridin-3-ylmethyl 3-aminobenzoate (CID 61321631) is pyridin-3-ylmethyl 3-aminobenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 3-aminobenzoate?
The canonical SMILES for pyridin-3-ylmethyl 3-aminobenzoate is Nc1cccc(C(=O)OCc2cccnc2)c1.
What is the InChIKey of pyridin-3-ylmethyl 3-aminobenzoate?
The InChIKey is BVZJKWQJPKCQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-12-5-1-4-11(7-12)13(16)17-9-10-3-2-6-15-8-10/h1-8H,9,14H2.
What are the key properties of pyridin-3-ylmethyl 3-aminobenzoate?
pyridin-3-ylmethyl 3-aminobenzoate has a molecular weight of 228.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-aminobenzoate is sourced from PubChem (CID 61321631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).