ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate

C15H21NO4 — CID 61307033

IUPACethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC2CCCCO2)c(N)c1
InChIInChI=1S/C15H21NO4/c1-2-18-15(17)11-6-7-14(13(16)9-11)20-10-12-5-3-4-8-19-12/h6-7,9,12H,2-5,8,10,16H2,1H3
InChIKeyRBMPZHHYNKPBLB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate

ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate (PubChem CID 61307033) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
PubChem CID61307033
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC2CCCCO2)c(N)c1
InChIInChI=1S/C15H21NO4/c1-2-18-15(17)11-6-7-14(13(16)9-11)20-10-12-5-3-4-8-19-12/h6-7,9,12H,2-5,8,10,16H2,1H3
InChIKeyRBMPZHHYNKPBLB-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
CID 103136966
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 55216471
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate?
The IUPAC name of ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate (CID 61307033) is ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate?
The canonical SMILES for ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate is CCOC(=O)c1ccc(OCC2CCCCO2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate?
The InChIKey is RBMPZHHYNKPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-18-15(17)11-6-7-14(13(16)9-11)20-10-12-5-3-4-8-19-12/h6-7,9,12H,2-5,8,10,16H2,1H3.
What are the key properties of ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate?
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate is sourced from PubChem (CID 61307033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).