ethyl 5-amino-2-(butylamino)benzoate

C13H20N2O2 — CID 61306499

IUPACethyl 5-amino-2-(butylamino)benzoate
SMILESCCCCNc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C13H20N2O2/c1-3-5-8-15-12-7-6-10(14)9-11(12)13(16)17-4-2/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyUYOZNMLHKAACGW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds6

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

ethyl 5-amino-2-(butylamino)benzoate (PubChem CID 61306499) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 5-amino-2-(butylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(butylamino)benzoate
PubChem CID61306499
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 5-amino-2-(butylamino)benzoate
SMILESCCCCNc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C13H20N2O2/c1-3-5-8-15-12-7-6-10(14)9-11(12)13(16)17-4-2/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyUYOZNMLHKAACGW-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
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

propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(butylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(butylamino)benzoate (CID 61306499) is ethyl 5-amino-2-(butylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(butylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(butylamino)benzoate is CCCCNc1ccc(N)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-(butylamino)benzoate?
The InChIKey is UYOZNMLHKAACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-5-8-15-12-7-6-10(14)9-11(12)13(16)17-4-2/h6-7,9,15H,3-5,8,14H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(butylamino)benzoate?
ethyl 5-amino-2-(butylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(butylamino)benzoate is sourced from PubChem (CID 61306499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).