methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate

C14H20N2O3 — CID 112578121

IUPACmethyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)C1CCCO1
InChIInChI=1S/C14H20N2O3/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3,5-6,9,12,16H,4,7-8,15H2,1-2H3
InChIKeyVURWJSXHFAZFHC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.03
Rot. Bonds4

About methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate

methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate (PubChem CID 112578121) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
PubChem CID112578121
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)C1CCCO1
InChIInChI=1S/C14H20N2O3/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3,5-6,9,12,16H,4,7-8,15H2,1-2H3
InChIKeyVURWJSXHFAZFHC-UHFFFAOYSA-N
XLogP2.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate (CID 112578121) is methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate is COC(=O)c1cccc(N)c1NC(C)C1CCCO1.
What is the InChIKey of methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
The InChIKey is VURWJSXHFAZFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3,5-6,9,12,16H,4,7-8,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate?
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate is sourced from PubChem (CID 112578121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).