ethyl 3-amino-2-(cyclobutylmethylamino)benzoate

C14H20N2O2 — CID 112578067

IUPACethyl 3-amino-2-(cyclobutylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCC1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)11-7-4-8-12(15)13(11)16-9-10-5-3-6-10/h4,7-8,10,16H,2-3,5-6,9,15H2,1H3
InChIKeyVXWLXHKCAUAGRI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.66
Rot. Bonds5

About ethyl 3-amino-2-(cyclobutylmethylamino)benzoate

ethyl 3-amino-2-(cyclobutylmethylamino)benzoate (PubChem CID 112578067) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-amino-2-(cyclobutylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(cyclobutylmethylamino)benzoate
PubChem CID112578067
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-amino-2-(cyclobutylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCC1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)11-7-4-8-12(15)13(11)16-9-10-5-3-6-10/h4,7-8,10,16H,2-3,5-6,9,15H2,1H3
InChIKeyVXWLXHKCAUAGRI-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
CID 107297989
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
3-amino-2-(oxan-4-ylmethylamino)benzamide
CID 112578986

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(cyclobutylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-2-(cyclobutylmethylamino)benzoate (CID 112578067) is ethyl 3-amino-2-(cyclobutylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(cyclobutylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(cyclobutylmethylamino)benzoate is CCOC(=O)c1cccc(N)c1NCC1CCC1.
What is the InChIKey of ethyl 3-amino-2-(cyclobutylmethylamino)benzoate?
The InChIKey is VXWLXHKCAUAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-18-14(17)11-7-4-8-12(15)13(11)16-9-10-5-3-6-10/h4,7-8,10,16H,2-3,5-6,9,15H2,1H3.
What are the key properties of ethyl 3-amino-2-(cyclobutylmethylamino)benzoate?
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(cyclobutylmethylamino)benzoate is sourced from PubChem (CID 112578067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).