[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine

C16H18N2O2S — CID 114769914

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
SMILESCc1cc(CN)cc(Sc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H18N2O2S/c1-11-7-12(10-17)8-16(18-11)21-13-3-4-14-15(9-13)20-6-2-5-19-14/h3-4,7-9H,2,5-6,10,17H2,1H3
InChIKeyAPIIUQWLZFTNJD-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.16
Rot. Bonds3

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine (PubChem CID 114769914) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
PubChem CID114769914
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
SMILESCc1cc(CN)cc(Sc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H18N2O2S/c1-11-7-12(10-17)8-16(18-11)21-13-3-4-14-15(9-13)20-6-2-5-19-14/h3-4,7-9H,2,5-6,10,17H2,1H3
InChIKeyAPIIUQWLZFTNJD-UHFFFAOYSA-N
XLogP3.16
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine with MolForge

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Related Compounds

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
[2-(4-tert-butylphenyl)sulfanyl-6-methyl-4-pyridinyl]methanamine
CID 114769868
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methanamine
CID 114769866

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine (CID 114769914) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine is Cc1cc(CN)cc(Sc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine?
The InChIKey is APIIUQWLZFTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-7-12(10-17)8-16(18-11)21-13-3-4-14-15(9-13)20-6-2-5-19-14/h3-4,7-9H,2,5-6,10,17H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine has a molecular weight of 302.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine is sourced from PubChem (CID 114769914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).