4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine

C16H18N2O2S — CID 115478991

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
SMILESCCNc1cc(CSc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C16H18N2O2S/c1-2-17-16-9-12(5-6-18-16)11-21-13-3-4-14-15(10-13)20-8-7-19-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyPHUQVLDELAAFJG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.58
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine (PubChem CID 115478991) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
PubChem CID115478991
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
SMILESCCNc1cc(CSc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C16H18N2O2S/c1-2-17-16-9-12(5-6-18-16)11-21-13-3-4-14-15(10-13)20-8-7-19-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyPHUQVLDELAAFJG-UHFFFAOYSA-N
XLogP3.58
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
4-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyridin-2-amine
CID 55076302
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-methylpyridin-2-amine
CID 115478990
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 18106874
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164
4-(butylsulfanylmethyl)-N-ethylpyridin-2-amine
CID 62469460
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
CID 117032861
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
2-[[2-(ethylamino)-4-pyridinyl]methylsulfanyl]-N,N-dimethylacetamide
CID 114234591
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 115479565

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine (CID 115478991) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine is CCNc1cc(CSc2ccc3c(c2)OCCO3)ccn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine?
The InChIKey is PHUQVLDELAAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-17-16-9-12(5-6-18-16)11-21-13-3-4-14-15(10-13)20-8-7-19-14/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine has a molecular weight of 302.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine is sourced from PubChem (CID 115478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).