methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate

C12H17NO4 — CID 106955001

IUPACmethyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCC(C)CO
InChIInChI=1S/C12H17NO4/c1-8(6-14)7-17-11-5-9(13)3-4-10(11)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyXGFHMUIHXUUVON-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.06
Rot. Bonds5

About methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate

methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate (PubChem CID 106955001) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
PubChem CID106955001
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCC(C)CO
InChIInChI=1S/C12H17NO4/c1-8(6-14)7-17-11-5-9(13)3-4-10(11)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyXGFHMUIHXUUVON-UHFFFAOYSA-N
XLogP1.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
4-amino-2-(2-hydroxypropoxy)benzamide
CID 106955593
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
4-amino-N-ethyl-2-(2-methylpentoxy)benzamide
CID 103282874
methyl 4-amino-2-[(3-methyl-2-pyridinyl)methoxy]benzoate
CID 106955000
methyl 4-amino-2-[(3-methoxyphenyl)methoxy]benzoate
CID 106954943

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate?
The IUPAC name of methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate (CID 106955001) is methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate?
The canonical SMILES for methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate is COC(=O)c1ccc(N)cc1OCC(C)CO.
What is the InChIKey of methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate?
The InChIKey is XGFHMUIHXUUVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(6-14)7-17-11-5-9(13)3-4-10(11)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate?
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate has a molecular weight of 239.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate is sourced from PubChem (CID 106955001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).