(3-amino-2,4-diethyl-6-formylphenyl) acetate

C13H17NO3 — CID 88788677

IUPAC(3-amino-2,4-diethyl-6-formylphenyl) acetate
SMILESCCc1cc(C=O)c(OC(C)=O)c(CC)c1N
InChIInChI=1S/C13H17NO3/c1-4-9-6-10(7-15)13(17-8(3)16)11(5-2)12(9)14/h6-7H,4-5,14H2,1-3H3
InChIKeyDRXFMPZFANUNDU-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds4

About (3-amino-2,4-diethyl-6-formylphenyl) acetate

(3-amino-2,4-diethyl-6-formylphenyl) acetate (PubChem CID 88788677) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3-amino-2,4-diethyl-6-formylphenyl) acetate.

Molecular Properties

Compound Name(3-amino-2,4-diethyl-6-formylphenyl) acetate
PubChem CID88788677
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3-amino-2,4-diethyl-6-formylphenyl) acetate
SMILESCCc1cc(C=O)c(OC(C)=O)c(CC)c1N
InChIInChI=1S/C13H17NO3/c1-4-9-6-10(7-15)13(17-8(3)16)11(5-2)12(9)14/h6-7H,4-5,14H2,1-3H3
InChIKeyDRXFMPZFANUNDU-UHFFFAOYSA-N
XLogP2.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4-diethyl-6-formylphenyl) acetate?
The IUPAC name of (3-amino-2,4-diethyl-6-formylphenyl) acetate (CID 88788677) is (3-amino-2,4-diethyl-6-formylphenyl) acetate.
What is the SMILES notation for (3-amino-2,4-diethyl-6-formylphenyl) acetate?
The canonical SMILES for (3-amino-2,4-diethyl-6-formylphenyl) acetate is CCc1cc(C=O)c(OC(C)=O)c(CC)c1N.
What is the InChIKey of (3-amino-2,4-diethyl-6-formylphenyl) acetate?
The InChIKey is DRXFMPZFANUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-9-6-10(7-15)13(17-8(3)16)11(5-2)12(9)14/h6-7H,4-5,14H2,1-3H3.
What are the key properties of (3-amino-2,4-diethyl-6-formylphenyl) acetate?
(3-amino-2,4-diethyl-6-formylphenyl) acetate has a molecular weight of 235.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,4-diethyl-6-formylphenyl) acetate is sourced from PubChem (CID 88788677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).