2-ethylbutyl 3,5-diaminobenzoate

C13H20N2O2 — CID 82929650

IUPAC2-ethylbutyl 3,5-diaminobenzoate
SMILESCCC(CC)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H20N2O2/c1-3-9(4-2)8-17-13(16)10-5-11(14)7-12(15)6-10/h5-7,9H,3-4,8,14-15H2,1-2H3
InChIKeyUUZIMQUZXABRNP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.44
Rot. Bonds5

About 2-ethylbutyl 3,5-diaminobenzoate

2-ethylbutyl 3,5-diaminobenzoate (PubChem CID 82929650) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-ethylbutyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2-ethylbutyl 3,5-diaminobenzoate
PubChem CID82929650
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-ethylbutyl 3,5-diaminobenzoate
SMILESCCC(CC)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H20N2O2/c1-3-9(4-2)8-17-13(16)10-5-11(14)7-12(15)6-10/h5-7,9H,3-4,8,14-15H2,1-2H3
InChIKeyUUZIMQUZXABRNP-UHFFFAOYSA-N
XLogP2.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.44
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

2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
CID 61490108
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
decyl 3,5-diaminobenzoate
CID 22501528
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 3,5-diaminobenzoate?
The IUPAC name of 2-ethylbutyl 3,5-diaminobenzoate (CID 82929650) is 2-ethylbutyl 3,5-diaminobenzoate.
What is the SMILES notation for 2-ethylbutyl 3,5-diaminobenzoate?
The canonical SMILES for 2-ethylbutyl 3,5-diaminobenzoate is CCC(CC)COC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 2-ethylbutyl 3,5-diaminobenzoate?
The InChIKey is UUZIMQUZXABRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-9(4-2)8-17-13(16)10-5-11(14)7-12(15)6-10/h5-7,9H,3-4,8,14-15H2,1-2H3.
What are the key properties of 2-ethylbutyl 3,5-diaminobenzoate?
2-ethylbutyl 3,5-diaminobenzoate has a molecular weight of 236.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 3,5-diaminobenzoate is sourced from PubChem (CID 82929650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).