N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine

C17H18ClNOS — CID 106601718

IUPACN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)C1CSc2ccccc2O1
InChIInChI=1S/C17H18ClNOS/c1-2-19-17(12-7-3-4-8-13(12)18)15-11-21-16-10-6-5-9-14(16)20-15/h3-10,15,17,19H,2,11H2,1H3
InChIKeyHADMYSMNMNJXQH-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.54
Rot. Bonds4

About N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine

N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine (PubChem CID 106601718) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
PubChem CID106601718
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)C1CSc2ccccc2O1
InChIInChI=1S/C17H18ClNOS/c1-2-19-17(12-7-3-4-8-13(12)18)15-11-21-16-10-6-5-9-14(16)20-15/h3-10,15,17,19H,2,11H2,1H3
InChIKeyHADMYSMNMNJXQH-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-dihydro-1,4-benzoxathiin-2-yl(2,3-dihydrofuran-5-yl)methyl]ethanamine
CID 106601619
N-[2,3-dihydro-1,4-benzoxathiin-2-yl-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 106601719
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
CID 106601729
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
CID 106601791
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 106602250

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine (CID 106601718) is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine is CCNC(c1ccccc1Cl)C1CSc2ccccc2O1.
What is the InChIKey of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine?
The InChIKey is HADMYSMNMNJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-2-19-17(12-7-3-4-8-13(12)18)15-11-21-16-10-6-5-9-14(16)20-15/h3-10,15,17,19H,2,11H2,1H3.
What are the key properties of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine?
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine has a molecular weight of 319.86 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine is sourced from PubChem (CID 106601718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).