ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate

C13H20N2O3 — CID 104553683

IUPACethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(C)C(C)CO
InChIInChI=1S/C13H20N2O3/c1-4-18-13(17)11-7-10(14)5-6-12(11)15(3)9(2)8-16/h5-7,9,16H,4,8,14H2,1-3H3
InChIKeyVGUXFKFZHAJECK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.26
Rot. Bonds5

About ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate

ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate (PubChem CID 104553683) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
PubChem CID104553683
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(C)C(C)CO
InChIInChI=1S/C13H20N2O3/c1-4-18-13(17)11-7-10(14)5-6-12(11)15(3)9(2)8-16/h5-7,9,16H,4,8,14H2,1-3H3
InChIKeyVGUXFKFZHAJECK-UHFFFAOYSA-N
XLogP1.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.26
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

2-(4-amino-N,2-dimethylanilino)propan-1-ol
CID 104551064
ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
CID 63701067
ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
CID 79470096
2-(5-amino-N,2-dimethylanilino)propan-1-ol
CID 104551168
ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 62921611
4-amino-2-[1-hydroxypropan-2-yl(methyl)amino]-N,N-dimethylbenzamide
CID 104551127
ethyl 5-amino-2-[2-methoxyethyl(methyl)amino]benzoate
CID 61428258
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
ethyl 5-amino-2-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995035
ethyl 5-amino-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzoate
CID 55256946
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 2-acetyl-4-aminobenzoate
CID 70477143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate (CID 104553683) is ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate is CCOC(=O)c1cc(N)ccc1N(C)C(C)CO.
What is the InChIKey of ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate?
The InChIKey is VGUXFKFZHAJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-18-13(17)11-7-10(14)5-6-12(11)15(3)9(2)8-16/h5-7,9,16H,4,8,14H2,1-3H3.
What are the key properties of ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate?
ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate is sourced from PubChem (CID 104553683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).