oxan-4-ylmethyl 4-amino-3-methoxybenzoate

C14H19NO4 — CID 104783939

IUPACoxan-4-ylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCOCC2)ccc1N
InChIInChI=1S/C14H19NO4/c1-17-13-8-11(2-3-12(13)15)14(16)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyXERXGFPXBLARJK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds4

About oxan-4-ylmethyl 4-amino-3-methoxybenzoate

oxan-4-ylmethyl 4-amino-3-methoxybenzoate (PubChem CID 104783939) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 4-amino-3-methoxybenzoate
PubChem CID104783939
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameoxan-4-ylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCOCC2)ccc1N
InChIInChI=1S/C14H19NO4/c1-17-13-8-11(2-3-12(13)15)14(16)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyXERXGFPXBLARJK-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
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

oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
4-amino-N-cyclopropyl-3-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 104782633
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
CID 104784291
methyl 4-amino-3-methoxybenzoate
CID 602411
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
oxan-4-ylmethyl 3-(aminomethyl)benzoate
CID 62384374
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
oxan-4-ylmethyl 3-amino-5-ethoxybenzoate
CID 81092714

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 4-amino-3-methoxybenzoate?
The IUPAC name of oxan-4-ylmethyl 4-amino-3-methoxybenzoate (CID 104783939) is oxan-4-ylmethyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for oxan-4-ylmethyl 4-amino-3-methoxybenzoate?
The canonical SMILES for oxan-4-ylmethyl 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCC2CCOCC2)ccc1N.
What is the InChIKey of oxan-4-ylmethyl 4-amino-3-methoxybenzoate?
The InChIKey is XERXGFPXBLARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-13-8-11(2-3-12(13)15)14(16)19-9-10-4-6-18-7-5-10/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of oxan-4-ylmethyl 4-amino-3-methoxybenzoate?
oxan-4-ylmethyl 4-amino-3-methoxybenzoate has a molecular weight of 265.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104783939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).