ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate

C14H20N2O2 — CID 114109411

IUPACethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CC1CC
InChIInChI=1S/C14H20N2O2/c1-3-9-8-12(9)16-13-10(14(17)18-4-2)6-5-7-11(13)15/h5-7,9,12,16H,3-4,8,15H2,1-2H3
InChIKeyOELKARRLAZQVRV-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.66
Rot. Bonds5

About ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate

ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate (PubChem CID 114109411) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
PubChem CID114109411
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CC1CC
InChIInChI=1S/C14H20N2O2/c1-3-9-8-12(9)16-13-10(14(17)18-4-2)6-5-7-11(13)15/h5-7,9,12,16H,3-4,8,15H2,1-2H3
InChIKeyOELKARRLAZQVRV-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': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]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-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
CID 114550835
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate (CID 114109411) is ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate is CCOC(=O)c1cccc(N)c1NC1CC1CC.
What is the InChIKey of ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate?
The InChIKey is OELKARRLAZQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-9-8-12(9)16-13-10(14(17)18-4-2)6-5-7-11(13)15/h5-7,9,12,16H,3-4,8,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate?
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]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-[(2-ethylcyclopropyl)amino]benzoate is sourced from PubChem (CID 114109411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).