2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine

C17H19NO2S — CID 106601327

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C17H19NO2S/c1-2-19-13-7-5-6-12(10-13)17(18)15-11-21-16-9-4-3-8-14(16)20-15/h3-10,15,17H,2,11,18H2,1H3
InChIKeyGBACZRUHLBQJES-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.64
Rot. Bonds4

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine

2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine (PubChem CID 106601327) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
PubChem CID106601327
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C17H19NO2S/c1-2-19-13-7-5-6-12(10-13)17(18)15-11-21-16-9-4-3-8-14(16)20-15/h3-10,15,17H,2,11,18H2,1H3
InChIKeyGBACZRUHLBQJES-UHFFFAOYSA-N
XLogP3.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 106601125
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
CID 106600926
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
(3-ethoxyphenyl)-(thiolan-3-yl)methanamine
CID 105173284
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
CID 106601389
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 105173171
(S)-cyclopentyl-(3-ethoxyphenyl)methanamine;hydrochloride
CID 171225239
(R)-cyclobutyl-(3-ethoxyphenyl)methanamine;hydrochloride
CID 171205660
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine (CID 106601327) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine is CCOc1cccc(C(N)C2CSc3ccccc3O2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine?
The InChIKey is GBACZRUHLBQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-19-13-7-5-6-12(10-13)17(18)15-11-21-16-9-4-3-8-14(16)20-15/h3-10,15,17H,2,11,18H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine?
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine has a molecular weight of 301.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 106601327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).