methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate

C14H21NO3 — CID 106955056

IUPACmethyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-8-18-12-9-10(15)5-6-11(12)13(16)17-4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyRWOKPKJCZRMIMH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate

methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate (PubChem CID 106955056) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
PubChem CID106955056
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-8-18-12-9-10(15)5-6-11(12)13(16)17-4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyRWOKPKJCZRMIMH-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
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

4-amino-2-(3,3-dimethylbutoxy)-N,N-dimethylbenzamide
CID 66233795
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
methyl 4-amino-2-[(6-methoxy-2-pyridinyl)methoxy]benzoate
CID 106955195

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate?
The IUPAC name of methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate (CID 106955056) is methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate.
What is the SMILES notation for methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate?
The canonical SMILES for methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate is COC(=O)c1ccc(N)cc1OCCC(C)(C)C.
What is the InChIKey of methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate?
The InChIKey is RWOKPKJCZRMIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)7-8-18-12-9-10(15)5-6-11(12)13(16)17-4/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate?
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate is sourced from PubChem (CID 106955056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).