3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine

C16H19N3OS — CID 106601510

IUPAC3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine
SMILESCNC(Cc1cccnc1N)C1CSc2ccccc2O1
InChIInChI=1S/C16H19N3OS/c1-18-12(9-11-5-4-8-19-16(11)17)14-10-21-15-7-3-2-6-13(15)20-14/h2-8,12,14,18H,9-10H2,1H3,(H2,17,19)
InChIKeyMQLGCOHRTBLOHX-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.35
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine

3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine (PubChem CID 106601510) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine
PubChem CID106601510
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine
SMILESCNC(Cc1cccnc1N)C1CSc2ccccc2O1
InChIInChI=1S/C16H19N3OS/c1-18-12(9-11-5-4-8-19-16(11)17)14-10-21-15-7-3-2-6-13(15)20-14/h2-8,12,14,18H,9-10H2,1H3,(H2,17,19)
InChIKeyMQLGCOHRTBLOHX-UHFFFAOYSA-N
XLogP2.35
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
CID 106601485
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
3-[2-(methylamino)-2-(4-propan-2-ylmorpholin-2-yl)ethyl]pyridin-2-amine
CID 79665586
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methylphenyl)ethyl]hydrazine
CID 106602268
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine
CID 107009850
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 106602195
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylpentyl]hydrazine
CID 106602161
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 106601582
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,2-dimethylbutan-1-amine
CID 106601449

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine (CID 106601510) is 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine is CNC(Cc1cccnc1N)C1CSc2ccccc2O1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine?
The InChIKey is MQLGCOHRTBLOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-12(9-11-5-4-8-19-16(11)17)14-10-21-15-7-3-2-6-13(15)20-14/h2-8,12,14,18H,9-10H2,1H3,(H2,17,19).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine?
3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine has a molecular weight of 301.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine is sourced from PubChem (CID 106601510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).