pyridin-4-ylmethyl 3-amino-5-methoxybenzoate

C14H14N2O3 — CID 81091463

IUPACpyridin-4-ylmethyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2ccncc2)c1
InChIInChI=1S/C14H14N2O3/c1-18-13-7-11(6-12(15)8-13)14(17)19-9-10-2-4-16-5-3-10/h2-8H,9,15H2,1H3
InChIKeyOTMBCOYAGVRTTK-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.03
Rot. Bonds4

About pyridin-4-ylmethyl 3-amino-5-methoxybenzoate

pyridin-4-ylmethyl 3-amino-5-methoxybenzoate (PubChem CID 81091463) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-amino-5-methoxybenzoate
PubChem CID81091463
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namepyridin-4-ylmethyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2ccncc2)c1
InChIInChI=1S/C14H14N2O3/c1-18-13-7-11(6-12(15)8-13)14(17)19-9-10-2-4-16-5-3-10/h2-8H,9,15H2,1H3
InChIKeyOTMBCOYAGVRTTK-UHFFFAOYSA-N
XLogP2.03
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.03
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

3-amino-5-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 81089949
(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
CID 81094852
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
CID 81094847
[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
CID 138720764
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-amino-5-methoxybenzoate?
The IUPAC name of pyridin-4-ylmethyl 3-amino-5-methoxybenzoate (CID 81091463) is pyridin-4-ylmethyl 3-amino-5-methoxybenzoate.
What is the SMILES notation for pyridin-4-ylmethyl 3-amino-5-methoxybenzoate?
The canonical SMILES for pyridin-4-ylmethyl 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OCc2ccncc2)c1.
What is the InChIKey of pyridin-4-ylmethyl 3-amino-5-methoxybenzoate?
The InChIKey is OTMBCOYAGVRTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-18-13-7-11(6-12(15)8-13)14(17)19-9-10-2-4-16-5-3-10/h2-8H,9,15H2,1H3.
What are the key properties of pyridin-4-ylmethyl 3-amino-5-methoxybenzoate?
pyridin-4-ylmethyl 3-amino-5-methoxybenzoate has a molecular weight of 258.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81091463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).