oxan-2-ylmethyl 3-amino-4-methylbenzoate

C14H19NO3 — CID 60730857

IUPACoxan-2-ylmethyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCCCO2)cc1N
InChIInChI=1S/C14H19NO3/c1-10-5-6-11(8-13(10)15)14(16)18-9-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7,9,15H2,1H3
InChIKeyKXFNVEHVGKDIEJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.30
Rot. Bonds3

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

oxan-2-ylmethyl 3-amino-4-methylbenzoate (PubChem CID 60730857) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-amino-4-methylbenzoate
PubChem CID60730857
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameoxan-2-ylmethyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCCCO2)cc1N
InChIInChI=1S/C14H19NO3/c1-10-5-6-11(8-13(10)15)14(16)18-9-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7,9,15H2,1H3
InChIKeyKXFNVEHVGKDIEJ-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
3-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915859
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
oxan-2-ylmethyl 3-aminothiophene-2-carboxylate
CID 61308304

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-amino-4-methylbenzoate?
The IUPAC name of oxan-2-ylmethyl 3-amino-4-methylbenzoate (CID 60730857) is oxan-2-ylmethyl 3-amino-4-methylbenzoate.
What is the SMILES notation for oxan-2-ylmethyl 3-amino-4-methylbenzoate?
The canonical SMILES for oxan-2-ylmethyl 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC2CCCCO2)cc1N.
What is the InChIKey of oxan-2-ylmethyl 3-amino-4-methylbenzoate?
The InChIKey is KXFNVEHVGKDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-6-11(8-13(10)15)14(16)18-9-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7,9,15H2,1H3.
What are the key properties of oxan-2-ylmethyl 3-amino-4-methylbenzoate?
oxan-2-ylmethyl 3-amino-4-methylbenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 60730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).