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

C17H19NO2S — CID 115479928

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
SMILESCc1cc(Sc2ccc3c(c2)OCCCO3)ccc1CN
InChIInChI=1S/C17H19NO2S/c1-12-9-14(4-3-13(12)11-18)21-15-5-6-16-17(10-15)20-8-2-7-19-16/h3-6,9-10H,2,7-8,11,18H2,1H3
InChIKeyFKXJVWOQNBYQAI-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.77
Rot. Bonds3

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

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine (PubChem CID 115479928) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
PubChem CID115479928
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
SMILESCc1cc(Sc2ccc3c(c2)OCCCO3)ccc1CN
InChIInChI=1S/C17H19NO2S/c1-12-9-14(4-3-13(12)11-18)21-15-5-6-16-17(10-15)20-8-2-7-19-16/h3-6,9-10H,2,7-8,11,18H2,1H3
InChIKeyFKXJVWOQNBYQAI-UHFFFAOYSA-N
XLogP3.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
CID 172650755
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
CID 115479704
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
CID 115478356
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine (CID 115479928) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine is Cc1cc(Sc2ccc3c(c2)OCCCO3)ccc1CN.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine?
The InChIKey is FKXJVWOQNBYQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-9-14(4-3-13(12)11-18)21-15-5-6-16-17(10-15)20-8-2-7-19-16/h3-6,9-10H,2,7-8,11,18H2,1H3.
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine has a molecular weight of 301.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine is sourced from PubChem (CID 115479928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).