1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine

C17H21NO2S — CID 65246369

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
SMILESCc1cc(CNCc2cccc3c2OCCCO3)sc1C
InChIInChI=1S/C17H21NO2S/c1-12-9-15(21-13(12)2)11-18-10-14-5-3-6-16-17(14)20-8-4-7-19-16/h3,5-6,9,18H,4,7-8,10-11H2,1-2H3
InChIKeyWEALQFOEHCGXMZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.82
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine (PubChem CID 65246369) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
PubChem CID65246369
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
SMILESCc1cc(CNCc2cccc3c2OCCCO3)sc1C
InChIInChI=1S/C17H21NO2S/c1-12-9-15(21-13(12)2)11-18-10-14-5-3-6-16-17(14)20-8-4-7-19-16/h3,5-6,9,18H,4,7-8,10-11H2,1-2H3
InChIKeyWEALQFOEHCGXMZ-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
CID 136572121
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine (CID 65246369) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine is Cc1cc(CNCc2cccc3c2OCCCO3)sc1C.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine?
The InChIKey is WEALQFOEHCGXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-9-15(21-13(12)2)11-18-10-14-5-3-6-16-17(14)20-8-4-7-19-16/h3,5-6,9,18H,4,7-8,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 65246369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).