methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate

C12H15NO3 — CID 89468662

IUPACmethyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C12H15NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6H,1,7,13H2,2-3H3
InChIKeyCVHFLBCUKJDTKB-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.01
Rot. Bonds4

About methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate

methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate (PubChem CID 89468662) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
PubChem CID89468662
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
SMILESC=C(C)COc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C12H15NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6H,1,7,13H2,2-3H3
InChIKeyCVHFLBCUKJDTKB-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-ethoxy-2-(2-methylprop-2-enoxy)benzoate
CID 58566599
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
methyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethoxy]benzoate
CID 106955881
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate (CID 89468662) is methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate is C=C(C)COc1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate?
The InChIKey is CVHFLBCUKJDTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15-3/h4-6H,1,7,13H2,2-3H3.
What are the key properties of methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate?
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate has a molecular weight of 221.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate is sourced from PubChem (CID 89468662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).