oxan-4-ylmethyl 3-amino-5-ethoxybenzoate

C15H21NO4 — CID 81092714

IUPACoxan-4-ylmethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC2CCOCC2)c1
InChIInChI=1S/C15H21NO4/c1-2-19-14-8-12(7-13(16)9-14)15(17)20-10-11-3-5-18-6-4-11/h7-9,11H,2-6,10,16H2,1H3
InChIKeyBMTWUOOQKFCNCB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.25
Rot. Bonds5

About oxan-4-ylmethyl 3-amino-5-ethoxybenzoate

oxan-4-ylmethyl 3-amino-5-ethoxybenzoate (PubChem CID 81092714) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is oxan-4-ylmethyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 3-amino-5-ethoxybenzoate
PubChem CID81092714
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameoxan-4-ylmethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC2CCOCC2)c1
InChIInChI=1S/C15H21NO4/c1-2-19-14-8-12(7-13(16)9-14)15(17)20-10-11-3-5-18-6-4-11/h7-9,11H,2-6,10,16H2,1H3
InChIKeyBMTWUOOQKFCNCB-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
methyl 3-amino-5-ethoxybenzoate
CID 45089063
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
3-amino-5-(oxan-4-ylmethoxy)phenol
CID 89063810
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
3-amino-N-(cyclopentylmethyl)-5-ethoxybenzamide
CID 81090073
3-hydroxy-5-(oxan-4-ylmethoxy)benzamide
CID 59527022
3-amino-N-cyclopropyl-5-ethoxy-N-ethylbenzamide
CID 81090601

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 3-amino-5-ethoxybenzoate?
The IUPAC name of oxan-4-ylmethyl 3-amino-5-ethoxybenzoate (CID 81092714) is oxan-4-ylmethyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for oxan-4-ylmethyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for oxan-4-ylmethyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCC2CCOCC2)c1.
What is the InChIKey of oxan-4-ylmethyl 3-amino-5-ethoxybenzoate?
The InChIKey is BMTWUOOQKFCNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-19-14-8-12(7-13(16)9-14)15(17)20-10-11-3-5-18-6-4-11/h7-9,11H,2-6,10,16H2,1H3.
What are the key properties of oxan-4-ylmethyl 3-amino-5-ethoxybenzoate?
oxan-4-ylmethyl 3-amino-5-ethoxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81092714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).