3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine

C15H17NO2S — CID 43464089

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C15H17NO2S/c1-10-3-6-14(19-10)15(16)11-4-5-12-13(9-11)18-8-2-7-17-12/h3-6,9,15H,2,7-8,16H2,1H3
InChIKeyOFSFIQCSSFVTSX-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.27
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine (PubChem CID 43464089) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
PubChem CID43464089
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C15H17NO2S/c1-10-3-6-14(19-10)15(16)11-4-5-12-13(9-11)18-8-2-7-17-12/h3-6,9,15H,2,7-8,16H2,1H3
InChIKeyOFSFIQCSSFVTSX-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(5-methylthiophen-2-yl)methanamine
CID 43384519
2,3-dihydro-1H-inden-5-yl-(5-methylthiophen-2-yl)methanamine
CID 43198083
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine
CID 43114603
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
(5-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 62275925

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine (CID 43464089) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine is Cc1ccc(C(N)c2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine?
The InChIKey is OFSFIQCSSFVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-3-6-14(19-10)15(16)11-4-5-12-13(9-11)18-8-2-7-17-12/h3-6,9,15H,2,7-8,16H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine has a molecular weight of 275.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 43464089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).