tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate

C17H21N3O2 — CID 159451507

IUPACtert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-15(21)11-12-6-8-13(9-7-12)20-16-14(18)5-4-10-19-16/h4-10H,11,18H2,1-3H3,(H,19,20)
InChIKeyRUFRABFZJDAVHT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate

tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate (PubChem CID 159451507) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
PubChem CID159451507
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-15(21)11-12-6-8-13(9-7-12)20-16-14(18)5-4-10-19-16/h4-10H,11,18H2,1-3H3,(H,19,20)
InChIKeyRUFRABFZJDAVHT-UHFFFAOYSA-N
XLogP3.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate (CID 159451507) is tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(Nc2ncccc2N)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate?
The InChIKey is RUFRABFZJDAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-15(21)11-12-6-8-13(9-7-12)20-16-14(18)5-4-10-19-16/h4-10H,11,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate?
tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate has a molecular weight of 299.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate is sourced from PubChem (CID 159451507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).