3-methylbutan-2-yl 2-amino-6-ethoxybenzoate

C14H21NO3 — CID 81414285

IUPAC3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OC(C)C(C)C
InChIInChI=1S/C14H21NO3/c1-5-17-12-8-6-7-11(15)13(12)14(16)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3
InChIKeyUUUHRPXWVIJQSE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds5

About 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate

3-methylbutan-2-yl 2-amino-6-ethoxybenzoate (PubChem CID 81414285) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
PubChem CID81414285
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OC(C)C(C)C
InChIInChI=1S/C14H21NO3/c1-5-17-12-8-6-7-11(15)13(12)14(16)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3
InChIKeyUUUHRPXWVIJQSE-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693
[1-(ethylamino)-1-oxopropan-2-yl] 2-amino-6-ethoxybenzoate
CID 81414134
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
CID 81396387
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-ethoxybenzamide
CID 106343706
2-amino-6-ethoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656484
2-amino-6-ethoxy-N-(2-methylbutyl)benzamide
CID 81420937
pyridin-3-ylmethyl 2-amino-6-ethoxybenzoate
CID 81413651
1,3-thiazol-5-ylmethyl 2-amino-6-ethoxybenzoate
CID 112643764

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate?
The IUPAC name of 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate (CID 81414285) is 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate.
What is the SMILES notation for 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate?
The canonical SMILES for 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate?
The InChIKey is UUUHRPXWVIJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-17-12-8-6-7-11(15)13(12)14(16)18-10(4)9(2)3/h6-10H,5,15H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate?
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81414285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).