tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate

C13H20N2O3 — CID 171627438

IUPACtert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
SMILESCNc1ccc(OCC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)8-17-9-5-6-11(15-4)10(14)7-9/h5-7,15H,8,14H2,1-4H3
InChIKeyWSDHTFRKNYLFQY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate

tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate (PubChem CID 171627438) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
PubChem CID171627438
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
SMILESCNc1ccc(OCC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)8-17-9-5-6-11(15-4)10(14)7-9/h5-7,15H,8,14H2,1-4H3
InChIKeyWSDHTFRKNYLFQY-UHFFFAOYSA-N
XLogP2.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-amino-4-[2-(oxan-4-yl)ethyl]phenoxy]acetate
CID 157478712
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
methyl 2-(3-amino-4-chlorophenoxy)acetate
CID 66717604
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate (CID 171627438) is tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate is CNc1ccc(OCC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate?
The InChIKey is WSDHTFRKNYLFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)8-17-9-5-6-11(15-4)10(14)7-9/h5-7,15H,8,14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate?
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate is sourced from PubChem (CID 171627438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).