ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate

C14H22N2O3 — CID 113476165

IUPACethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)C(C)(C)CO
InChIInChI=1S/C14H22N2O3/c1-5-19-13(18)10-7-6-8-11(15)12(10)16(4)14(2,3)9-17/h6-8,17H,5,9,15H2,1-4H3
InChIKeyVBQRLIJTDCUKSK-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate

ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate (PubChem CID 113476165) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
PubChem CID113476165
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)C(C)(C)CO
InChIInChI=1S/C14H22N2O3/c1-5-19-13(18)10-7-6-8-11(15)12(10)16(4)14(2,3)9-17/h6-8,17H,5,9,15H2,1-4H3
InChIKeyVBQRLIJTDCUKSK-UHFFFAOYSA-N
XLogP1.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate 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

ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 107196709
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
CID 115934647
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 3-amino-2-[cyclopentyl(2-hydroxyethyl)amino]benzoate
CID 115934585
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115935039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate (CID 113476165) is ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate is CCOC(=O)c1cccc(N)c1N(C)C(C)(C)CO.
What is the InChIKey of ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The InChIKey is VBQRLIJTDCUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-19-13(18)10-7-6-8-11(15)12(10)16(4)14(2,3)9-17/h6-8,17H,5,9,15H2,1-4H3.
What are the key properties of ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate has a molecular weight of 266.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate is sourced from PubChem (CID 113476165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).