propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate

C16H25NO4 — CID 79082161

IUPACpropyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
SMILESCCCOC(=O)c1ccc(COCCOCC)c(C)c1N
InChIInChI=1S/C16H25NO4/c1-4-8-21-16(18)14-7-6-13(12(3)15(14)17)11-20-10-9-19-5-2/h6-7H,4-5,8-11,17H2,1-3H3
InChIKeyNSNIVMZDYUDNDB-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.70
Rot. Bonds9

About propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate

propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate (PubChem CID 79082161) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate.

Molecular Properties

Compound Namepropyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
PubChem CID79082161
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namepropyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
SMILESCCCOC(=O)c1ccc(COCCOCC)c(C)c1N
InChIInChI=1S/C16H25NO4/c1-4-8-21-16(18)14-7-6-13(12(3)15(14)17)11-20-10-9-19-5-2/h6-7H,4-5,8-11,17H2,1-3H3
InChIKeyNSNIVMZDYUDNDB-UHFFFAOYSA-N
XLogP2.70
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate?
The IUPAC name of propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate (CID 79082161) is propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate.
What is the SMILES notation for propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate?
The canonical SMILES for propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate is CCCOC(=O)c1ccc(COCCOCC)c(C)c1N.
What is the InChIKey of propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate?
The InChIKey is NSNIVMZDYUDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-8-21-16(18)14-7-6-13(12(3)15(14)17)11-20-10-9-19-5-2/h6-7H,4-5,8-11,17H2,1-3H3.
What are the key properties of propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate?
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate has a molecular weight of 295.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate is sourced from PubChem (CID 79082161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).