methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate

C14H21NO3 — CID 104721950

IUPACmethyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate
SMILESCCC(C)(C)OCc1cccc(C(=O)OC)c1N
InChIInChI=1S/C14H21NO3/c1-5-14(2,3)18-9-10-7-6-8-11(12(10)15)13(16)17-4/h6-8H,5,9,15H2,1-4H3
InChIKeyXLWLJQNYDVZBIT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate

methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate (PubChem CID 104721950) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate
PubChem CID104721950
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate
SMILESCCC(C)(C)OCc1cccc(C(=O)OC)c1N
InChIInChI=1S/C14H21NO3/c1-5-14(2,3)18-9-10-7-6-8-11(12(10)15)13(16)17-4/h6-8H,5,9,15H2,1-4H3
InChIKeyXLWLJQNYDVZBIT-UHFFFAOYSA-N
XLogP2.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-propanoylbenzoate
CID 134648415
2-[2-(2-methylbutan-2-yloxymethyl)phenyl]acetic acid
CID 115460664
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
ethyl 2-amino-3-propylbenzoate
CID 60835647
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-butoxybenzoate
CID 61039982

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate?
The IUPAC name of methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate (CID 104721950) is methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate is CCC(C)(C)OCc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate?
The InChIKey is XLWLJQNYDVZBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-14(2,3)18-9-10-7-6-8-11(12(10)15)13(16)17-4/h6-8H,5,9,15H2,1-4H3.
What are the key properties of methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate?
methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-methylbutan-2-yloxymethyl)benzoate is sourced from PubChem (CID 104721950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).