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

C16H16ClNO2S — CID 106601230

IUPAC(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
SMILESCOc1cc(C(N)C2CSc3ccccc3O2)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-19-13-8-10(6-7-11(13)17)16(18)14-9-21-15-5-3-2-4-12(15)20-14/h2-8,14,16H,9,18H2,1H3
InChIKeySDWWZNSCNVNLJT-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.90
Rot. Bonds3

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

(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine (PubChem CID 106601230) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
PubChem CID106601230
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
SMILESCOc1cc(C(N)C2CSc3ccccc3O2)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-19-13-8-10(6-7-11(13)17)16(18)14-9-21-15-5-3-2-4-12(15)20-14/h2-8,14,16H,9,18H2,1H3
InChIKeySDWWZNSCNVNLJT-UHFFFAOYSA-N
XLogP3.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)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-(3-ethoxyphenyl)methanamine
CID 106601327
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
(4-chloro-3-methoxyphenyl)-(oxolan-2-yl)methanamine
CID 79699913
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanamine
CID 105006851
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 79699671
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
1-benzofuran-2-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601335
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
CID 106600926
(4-chloro-3-methoxyphenyl)-(4-methylmorpholin-2-yl)methanamine
CID 79699140
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 79697209
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
CID 106601389

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine (CID 106601230) is (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine is COc1cc(C(N)C2CSc3ccccc3O2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine?
The InChIKey is SDWWZNSCNVNLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-19-13-8-10(6-7-11(13)17)16(18)14-9-21-15-5-3-2-4-12(15)20-14/h2-8,14,16H,9,18H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine?
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine has a molecular weight of 321.83 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine is sourced from PubChem (CID 106601230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).