1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine

C17H23NO2S — CID 114378456

IUPAC1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine
SMILESCNCc1sc2cc3c(cc2c1C(C)(C)C)OCCCO3
InChIInChI=1S/C17H23NO2S/c1-17(2,3)16-11-8-12-13(20-7-5-6-19-12)9-14(11)21-15(16)10-18-4/h8-9,18H,5-7,10H2,1-4H3
InChIKeyMCFKLRXRRJPKCW-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.08
Rot. Bonds2

About 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine

1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine (PubChem CID 114378456) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine
PubChem CID114378456
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine
SMILESCNCc1sc2cc3c(cc2c1C(C)(C)C)OCCCO3
InChIInChI=1S/C17H23NO2S/c1-17(2,3)16-11-8-12-13(20-7-5-6-19-12)9-14(11)21-15(16)10-18-4/h8-9,18H,5-7,10H2,1-4H3
InChIKeyMCFKLRXRRJPKCW-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(9-propyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 114378449
(8-tert-butyl-2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)methanamine
CID 114378429
1-(3-tert-butyl-6-methoxy-1-benzothiophen-2-yl)-N-methylmethanamine
CID 102972175
N-[(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methyl]cyclopropanamine
CID 115480588
(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 113459908
N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine
CID 115479896
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
N-methyl-1-(3,5,6-trimethyl-1-benzothiophen-2-yl)methanamine
CID 81047775
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
2-tert-butyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazole
CID 59857437
1-(3-tert-butyl-4,7-dimethyl-1-benzothiophen-2-yl)-N-methylmethanamine
CID 114377780
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082

Frequently Asked Questions

What is the IUPAC name of 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine?
The IUPAC name of 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine (CID 114378456) is 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine?
The canonical SMILES for 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine is CNCc1sc2cc3c(cc2c1C(C)(C)C)OCCCO3.
What is the InChIKey of 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine?
The InChIKey is MCFKLRXRRJPKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-17(2,3)16-11-8-12-13(20-7-5-6-19-12)9-14(11)21-15(16)10-18-4/h8-9,18H,5-7,10H2,1-4H3.
What are the key properties of 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine?
1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine has a molecular weight of 305.44 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine is sourced from PubChem (CID 114378456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).