ethyl 5-amino-2-(cyclobutylamino)benzoate

C13H18N2O2 — CID 62413866

IUPACethyl 5-amino-2-(cyclobutylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NC1CCC1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9(14)6-7-12(11)15-10-4-3-5-10/h6-8,10,15H,2-5,14H2,1H3
InChIKeyIHUHCGDNAWEAEE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.41
Rot. Bonds4

About ethyl 5-amino-2-(cyclobutylamino)benzoate

ethyl 5-amino-2-(cyclobutylamino)benzoate (PubChem CID 62413866) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 5-amino-2-(cyclobutylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(cyclobutylamino)benzoate
PubChem CID62413866
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 5-amino-2-(cyclobutylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NC1CCC1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9(14)6-7-12(11)15-10-4-3-5-10/h6-8,10,15H,2-5,14H2,1H3
InChIKeyIHUHCGDNAWEAEE-UHFFFAOYSA-N
XLogP2.41
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.41
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 5-amino-2-(ethylamino)benzoate
CID 61313445
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
5-amino-2-(cyclooctylamino)-N-propan-2-ylbenzamide
CID 100655389
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 5-amino-2-(2-cyclobutylethoxy)benzoate
CID 106203446
5-amino-2-(cyclooctylamino)-N-methylbenzamide
CID 100655350
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610
5-amino-2-[(4-ethylcyclohexyl)amino]benzamide
CID 61468335
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
5-amino-2-(cyclooctylamino)-N-(2-methoxyethyl)benzamide
CID 100655411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(cyclobutylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(cyclobutylamino)benzoate (CID 62413866) is ethyl 5-amino-2-(cyclobutylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(cyclobutylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(cyclobutylamino)benzoate is CCOC(=O)c1cc(N)ccc1NC1CCC1.
What is the InChIKey of ethyl 5-amino-2-(cyclobutylamino)benzoate?
The InChIKey is IHUHCGDNAWEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9(14)6-7-12(11)15-10-4-3-5-10/h6-8,10,15H,2-5,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(cyclobutylamino)benzoate?
ethyl 5-amino-2-(cyclobutylamino)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(cyclobutylamino)benzoate is sourced from PubChem (CID 62413866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).