oxan-2-ylmethyl 4-amino-3-methoxybenzoate

C14H19NO4 — CID 104783910

IUPACoxan-2-ylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCCCO2)ccc1N
InChIInChI=1S/C14H19NO4/c1-17-13-8-10(5-6-12(13)15)14(16)19-9-11-4-2-3-7-18-11/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyFJNPOIFTRCGAHU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.00
Rot. Bonds4

About oxan-2-ylmethyl 4-amino-3-methoxybenzoate

oxan-2-ylmethyl 4-amino-3-methoxybenzoate (PubChem CID 104783910) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-amino-3-methoxybenzoate
PubChem CID104783910
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameoxan-2-ylmethyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCCCO2)ccc1N
InChIInChI=1S/C14H19NO4/c1-17-13-8-10(5-6-12(13)15)14(16)19-9-11-4-2-3-7-18-11/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyFJNPOIFTRCGAHU-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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 3-amino-4-methylbenzoate
CID 60730857
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
N-(4-amino-3-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63953371
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-amino-3-methoxybenzoate?
The IUPAC name of oxan-2-ylmethyl 4-amino-3-methoxybenzoate (CID 104783910) is oxan-2-ylmethyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for oxan-2-ylmethyl 4-amino-3-methoxybenzoate?
The canonical SMILES for oxan-2-ylmethyl 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCC2CCCCO2)ccc1N.
What is the InChIKey of oxan-2-ylmethyl 4-amino-3-methoxybenzoate?
The InChIKey is FJNPOIFTRCGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-13-8-10(5-6-12(13)15)14(16)19-9-11-4-2-3-7-18-11/h5-6,8,11H,2-4,7,9,15H2,1H3.
What are the key properties of oxan-2-ylmethyl 4-amino-3-methoxybenzoate?
oxan-2-ylmethyl 4-amino-3-methoxybenzoate has a molecular weight of 265.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104783910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).