ethyl 3-amino-2-(octylamino)benzoate

C17H28N2O2 — CID 115935432

IUPACethyl 3-amino-2-(octylamino)benzoate
SMILESCCCCCCCCNc1c(N)cccc1C(=O)OCC
InChIInChI=1S/C17H28N2O2/c1-3-5-6-7-8-9-13-19-16-14(17(20)21-4-2)11-10-12-15(16)18/h10-12,19H,3-9,13,18H2,1-2H3
InChIKeyGYMSSHNELGYIJE-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds10

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

ethyl 3-amino-2-(octylamino)benzoate (PubChem CID 115935432) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 3-amino-2-(octylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(octylamino)benzoate
PubChem CID115935432
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 3-amino-2-(octylamino)benzoate
SMILESCCCCCCCCNc1c(N)cccc1C(=O)OCC
InChIInChI=1S/C17H28N2O2/c1-3-5-6-7-8-9-13-19-16-14(17(20)21-4-2)11-10-12-15(16)18/h10-12,19H,3-9,13,18H2,1-2H3
InChIKeyGYMSSHNELGYIJE-UHFFFAOYSA-N
XLogP4.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
CID 115933991
ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
CID 106106238
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(octylamino)benzoate?
The IUPAC name of ethyl 3-amino-2-(octylamino)benzoate (CID 115935432) is ethyl 3-amino-2-(octylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(octylamino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(octylamino)benzoate is CCCCCCCCNc1c(N)cccc1C(=O)OCC.
What is the InChIKey of ethyl 3-amino-2-(octylamino)benzoate?
The InChIKey is GYMSSHNELGYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-5-6-7-8-9-13-19-16-14(17(20)21-4-2)11-10-12-15(16)18/h10-12,19H,3-9,13,18H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(octylamino)benzoate?
ethyl 3-amino-2-(octylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(octylamino)benzoate is sourced from PubChem (CID 115935432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).