ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate

C16H23NO4 — CID 60861991

IUPACethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4/c1-2-19-16(18)6-4-3-5-13(17)12-7-8-14-15(11-12)21-10-9-20-14/h7-8,11,13H,2-6,9-10,17H2,1H3
InChIKeyNIGXGCSCSRULKL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.58
Rot. Bonds7

About ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate

ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate (PubChem CID 60861991) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
PubChem CID60861991
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4/c1-2-19-16(18)6-4-3-5-13(17)12-7-8-14-15(11-12)21-10-9-20-14/h7-8,11,13H,2-6,9-10,17H2,1H3
InChIKeyNIGXGCSCSRULKL-UHFFFAOYSA-N
XLogP2.58
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 6-amino-6-(2,3-dihydro-1H-inden-5-yl)hexanoate
CID 60860338
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
ethyl 6-amino-6-(4-propylphenyl)hexanoate
CID 60862663
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate (CID 60861991) is ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate is CCOC(=O)CCCCC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The InChIKey is NIGXGCSCSRULKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-19-16(18)6-4-3-5-13(17)12-7-8-14-15(11-12)21-10-9-20-14/h7-8,11,13H,2-6,9-10,17H2,1H3.
What are the key properties of ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate has a molecular weight of 293.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate is sourced from PubChem (CID 60861991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).