N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine

C17H23NO2S — CID 115479896

IUPACN-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1sc2cc3c(cc2c1C)OCCCO3
InChIInChI=1S/C17H23NO2S/c1-4-6-18-12(3)17-11(2)13-9-14-15(10-16(13)21-17)20-8-5-7-19-14/h9-10,12,18H,4-8H2,1-3H3
InChIKeyGGGADHUCXJXNSX-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.43
Rot. Bonds4

About N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine

N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine (PubChem CID 115479896) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine
PubChem CID115479896
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1sc2cc3c(cc2c1C)OCCCO3
InChIInChI=1S/C17H23NO2S/c1-4-6-18-12(3)17-11(2)13-9-14-15(10-16(13)21-17)20-8-5-7-19-14/h9-10,12,18H,4-8H2,1-3H3
InChIKeyGGGADHUCXJXNSX-UHFFFAOYSA-N
XLogP4.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(3,5,6-trimethyl-1-benzothiophen-2-yl)ethanamine
CID 61281130
N-[(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methyl]cyclopropanamine
CID 115480588
N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
CID 63023474
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61280929
N-methyl-1-(9-propyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 114378449
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
CID 43497425
(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 113459908
8-ethyl-N-propyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinolin-10-amine
CID 63481213
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine
CID 114378456
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine (CID 115479896) is N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine is CCCNC(C)c1sc2cc3c(cc2c1C)OCCCO3.
What is the InChIKey of N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine?
The InChIKey is GGGADHUCXJXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-4-6-18-12(3)17-11(2)13-9-14-15(10-16(13)21-17)20-8-5-7-19-14/h9-10,12,18H,4-8H2,1-3H3.
What are the key properties of N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine?
N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine has a molecular weight of 305.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115479896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).